Highlights of Materials Physics (DMP) Talks @ APS 2021 March Meeting (1)
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2021, the meeting will be held online due to COVID-19.
To help the community quickly catch up on the work to be presented in this meeting, Paper Digest Team processed all talk abstracts, and generated one highlight sentence (typically the main topic) for each. Readers are encouraged to read these machine generated highlights / summaries to quickly get the main idea of each talk. This article is on the talks related to Materials Physics (DMP).
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TABLE : Materials Physics (DMP) 1
| Title | Authors | Highlight | Session | |
|---|---|---|---|---|
| 1 | Electrostatic Control of Magnetism in a van der Waals Ferromagnetic Semiconductor | Verzhbitskiy, Ivan; Kurebayashi, Hidekazu; Cheng, Haixia; Zhou, Jun; Khan, Safe; Feng, Yuan; Eda, Goki | We find the magnetic easy-axis of doped CGT to lie within the plane of the crystal, which is in stark contrast to the out-of-plane easy-axis of the pristine material. | Session 1: 2D Magnets |
| 2 | Angle-resolved photoemission spectroscopy and spin dynamics measurements of MBE-grown ferromagnetic CrTe1-δ thin films | Ou, Yongxi; Pillsbury, Timothy; Rable, Jeffrey; Richardella, Anthony; Samarth, Nitin | Here, we report the MBE synthesis of ferromagnetic TMD thin films of CrTe 1-δ. | Session 1: 2D Magnets |
| 3 | Néel-type skyrmion in WTe2/Fe3GeTe2 van der Waals heterostructure | Wu, Yingying; Zhang, Senfu; zhang, junwei; Yin, Gen; Mao, Zhiqiang; Zhang, Xixiang; Wan, Caihua; Han, Xiufeng; Wang, Kang-Lung | In this work, we demonstrate the Dzyaloshinskii-Moriya interaction and Néel-type skyrmions are induced at the WTe 2/Fe 3GeTe 2 interface, a van der Waals heterostructure. | Session 1: 2D Magnets |
| 4 | Spin-orbit engineering in ferromagnetic van der Waals materials | Tafti, Fazel; Tartaglia, Thomas; Lado, Jose; Chan, Julia; Bahrami, Faranak; Burch, Kenneth; Ran, Ying | We will present triangular phase diagrams of the mixed halides and demonstrate that (a) the Curie and Weiss temperatures can be tuned continuously, (b) a frustration regime exists in these materials near CrCl 3, and (c) a metamagnetic transition is observed in the bulk crystals of CrClBrI, reminiscent of a spin-flip transition in bilayers of CrI 3. | Session 1: 2D Magnets |
| 5 | Structural monoclinicity and its evolution across magnetic phase transitions in few-layer CrI3 | Guo, Xiaoyu; Jin, Wencan; Ye, Zhipeng; Ye, Gaihua; Yang, Bowen; Kim, Hyun Ho; Xie, Hongchao; Tian, Shangjie; Yan, Shaohua; Lei, Hechang; Tsen, Adam; He, Rui; Zhao, Liuyan | Here, using polarization-resolved magneto-Raman spectroscopy, we have investigated layer-number, temperature, and magnetic field dependence of Raman spectra. | Session 1: 2D Magnets |
| 6 | Large cross-polarized Raman signal in CrI3, a first-principles study | Lei, Ming; Coh, Sinisa | We find unusually large cross-polarized Raman signature of Ag phonon mode in CrI3, in agreement with experiments. | Session 1: 2D Magnets |
| 7 | Competing antiferromagnetic order in transition metal dichalcogenides FexNbS2 | Wu, Shan; Xu, Zhijun; Haley, Shannon; Weber, Sophie; Maniv, Eran; Qiu, Yiming; Aczel, Adam; Neaton, Jeffrey; Analytis, James; Birgeneau, Robert | We comprehensively investigated the magnetic structures for two successive transitions at and off- stoichiometry. | Session 1: 2D Magnets |
| 8 | Temperature- and magnetic field-dependent Raman spectroscopy of layered, antiferromagnetic FePS3 | Simpson, Jeffrey; McCreary, Amber; Mai, Thuc; Garrity, Kevin; Dennis, Cindi; Hight Walker, Angela; Valdes Aguilar, Rolando | Using temperature- and magnetic field-dependent Raman spectroscopy as an optical probe of magnetic structure, we demonstrate that one of these Raman-active modes below T N is a magnon with a frequency of ≈3.7 THz (≈122 cm -1). | Session 1: 2D Magnets |
| 9 | Spin wave excitations in van der Waals honeycomb ferromagnets | Chen, Lebing; Chung, Jae-Ho; Dai, Pengcheng | In this talk, we will review and report the past and recent inelastic neutron scattering measurements of spin wave excitations in van der Waals ferromagnets CrX 3 (X = Br, Cr, I) and Cr 2Z 2Te 6 (Z = Si, Ge). | Session 1: 2D Magnets |
| 10 | Magnetothermal properties of honeycomb ferromagnet CrGeTe3 | Wakefield, Joshua; Kurumaji, Takashi; Suzuki, Takehito; Checkelsky, Joseph | We report the physical properties of single crystals of CrGeTe 3 grown with a self flux method focusing on magnetothermal effects. | Session 1: 2D Magnets |
| 11 | Magnetic-Order-Induced Band-Shift and Carrier Dynamics in CrSiTe3 Nanosheets | Jnawali, Giriraj; Pournia, Seyyedesadaf; Abbasian Shojaei, Iraj; Smith, Leigh; Gayles, Jacob; Ortiz, Brenden; Wilson, Stephen | Here we show the band-edge structure and photoresponse of the layered ferromagnet CrSiTe 3 (CST). | Session 1: 2D Magnets |
| 12 | Techniques for probing 2D magnetism with quantum coherent spins | Zhang, Xinyue; Wang, Yuxuan; Tartaglia, Thomas; Tafti, Fazel; Zhou, Brian | In this talk, we discuss the development and optimization of techniques for characterizing 2D magnetic systems with NV center magnetometers. | Session 1: 2D Magnets |
| 13 | Strain-induced change in two-dimensional antiferromagnets | Chung, Ting Fung; Zhang, Peiyao; Li, Quanwei; Yang, Sui; Zhang, Xiang | Here, we performed optical measurements to examine the effect of strain on the magnetic states of a few-layer CrI3. | Session 1: 2D Magnets |
| 14 | Visualizing the multifractal wavefunctions of a disordered two-dimensional electron gas | Jaeck, Berthold; Zinser, Fabian; Koenig, Elio; Wissing, Sune; Schmidt, Anke; Donath, Markus; Kern, Klaus; Ast, Christian | Our detailed knowledge of the mixed surface alloy’s electronic band and lattice structure enables us to construct a realistic Anderson tight binding model and to directly compare the calculated LDOS characteristics with those from STM measurements. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 15 | A higher-dimensional electronic modulation in a misfit chalcogenide (Pb1-xSnx)1+δ(TiSe2)2 | Kohsaka, Yuhki; Shirata, Masaharu; Ueno, Teppei; Machida, Tadashi; Hanaguri, Tetsuo; Kobayashi, Kaya | We show spectroscopic imaging scanning tunneling microscopy of a misfit chalcogenide (Pb 1-xSn x) 1+ δ(TiSe 2) 2. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 16 | Terahertz response of monolayer and few-layer WTe2 at the nanoscale | Jing, Ran; Shao, Yinming; Fei, Zaiyao; Lo, Chiu Fan Bowen; Ruta, Francesco; Staunton, John; McLeod, Alexander; Sun, Zhiyuan; Jiang, Bor-Yuan; Chen, Xinzhong; Fogler, Michael; Liu, Mengkun; Cobden, David; Xu, Xiaodong; Basov, Dimitri | We use apertureless scattering-type near-field optical microscopy operating at Terahertz (THz) frequencies and cryogenic temperatures to identify distinct THz range electromagnetic behavior of WTe 2 mono-, bi- and tri-layer terraces in the same micro-crystals. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 17 | Evidence for a Monolayer Excitonic Insulator | Jia, Yanyu; Wang, Pengjie; Chiu, Cheng Li; Song, Zhida; Yu, Guo; Jaeck, Berthold; Lei, Shiming; Klemenz, Sebastian; Cevallos, F; Onyszczak, Michael; Fishchenko, Nadezhda; Liu, Xiaomeng; Farahi, Gelareh; Xie, Fang; Xu, Yuanfeng; Watanabe, Kenji; Taniguchi, Takashi; Bernevig, Andrei; Cava, Robert; Schoop, Leslie; Yazdani, Ali; Wu, Sanfeng | In this talk, we report systematic studies of WTe 2 monolayer insulator and uncover evidence supporting this monolayer crystal as an EI. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 18 | Photocurrent imaging of Multi-Memristive Charge Density Wave Switching in Two-Dimensional 1T-TaS2 | Patel, Tarun; Okamoto, Junichi; Dekker, Tina; Yang, Bowen; Gao, Jingjing; Luo, Xuan; Lu, Wenjian; Sun, Yuping; Tsen, Adam | Here, we present combined electrical driving and photocurrent imaging of ultrathin 1T-TaS 2 in a heterostructure geometry. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 19 | Reentrant Superconductivity in Strong Magnetic Field: The Case for Moir{\’e} Superconductors | Chaudhary, Gaurav; Norman, Michael | Based on the experimental Landau fan and Shubnikov-de Haas data of twisted bilayer graphene (tBG) and twisted double bilayer graphene (tDBG), we study a simple continuum model under perpendicular magnetic field and short range attractive electron-electron interactions. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 20 | Probing the anisotropic properties of low-dimensional purple bronze Na0.9Mo6O17 in its natural cleavage plane | Ahmadi, Mohammad; Reedyk, Maureen | We have carefully investigated the low-dimensional properties of sodium purple bronze. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 21 | Imaging Electronic States in Two-Dimensional Materials | Narayan, Abhay | I will discuss some of the recent developments in this field that now allow us to realize many unique electronic structures using basic building blocks that are individual atomic sheets, and the new quantum phases that emerge in these structures. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 22 | Quantum capacitance measurement in monolayer WTe2 | Rashetnia, Mina; Huang, Xiong; Malinowski, Paul; Chu, Jiun-Haw; Cui, Yongtao | We will present the gate and magnetic field dependence of the quantum capacitance and discuss its relation with the bulk electronic structure as well as edge conduction in monolayer WTe2. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 23 | Spatial imaging of electron flow in Corbino geometry | Kumar, Chandan; Birkbeck, John; Perello, David; Taniguchi, Takashi; Watanabe, Kenji; Geim, Andre; Ilani, Shahal; Sulpizio, Joseph | Here, we present our results on imaging the potential profiles in different transport regimes in a graphene Corbino disk. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 24 | Exotic electronic structure of monolayer 1T phase NbSe2 | Liu, Mengke; Yu, Jia; Leveillee, Joshua; Kim, Hyunsue; Lai, Keji; Giustino, Feliciano; Shih, Chih-Kang | In this work, we report a structural phase control of monolayer NbSe 2 grown by MBE. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 25 | Landau Quantization and Highly Mobile Fermions in an Insulator | Wang, Pengjie; Yu, Guo; Jia, Yanyu; Onyszczak, Michael; Lei, Shiming; Klemenz, Sebastian; Cevallos, F; Watanabe, Kenji; Taniguchi, Takashi; Cava, Robert; Schoop, Leslie; Wu, Sanfeng | Using a detection scheme that avoids edge contributions, we uncover strikingly large quantum oscillations in the monolayer insulator’s magnetoresistance, with an onset field as small as ~ 0.5 tesla. | Session 2: 2D Materials: Metals, Superconductors, and Correlated Materials – 1 |
| 26 | THz Emission Spectroscopy of Surface Photogalvanic Effects in the Chiral Weyl Semimetal RhSi | Torchinsky, Darius | In this talk, we will describe our measurements of these laser driven currents on the Fermi arc surface states of the chiral Weyl semimetal RhSi, which we measure through the THz radiation these impulsively driven currents emit. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 27 | Giant non-linear anomalous Hall effect in three-dimensional Td -MoTe2 | Tiwari, Archana; Chen, Fangchu; Zhong, Shazhou; Drueke, Elizabeth; Koo, Jahyun; Kaczmarek, Austin; Xiao, Cong; Gao, Jingjing; Luo, Xuan; Niu, Qian; Sun, Yuping; Yan, Binghai; Zhao, Liuyan; Tsen, Adam | In this talk, I will be presenting our observation of an extremely large c-axis nonlinear anomalous Hall effect in the non-centrosymmetric Td phase of MoTe2 without intrinsic magnetic order, whose strength obeys a universal scaling with sample conductivity. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 28 | Microscopic Theory of Plasmons in Substrate-supported Borophene | Haldar, Anubhab; Cortes, Cristian; Darancet, Pierre; Sharifzadeh, Sahar | Here, we present first-principles density functional theory calculations of the dielectric and plasmonic properties of borophene grown on Ag(111). | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 29 | Phase-Dependent Band Gap Engineering in Alloys of Metal-Semiconductor Transition Metal Dichalcogenides | Wang, Shuxi; Cavin, John; Hemmat, Zahra; Kumar, Khagesh; Ruckel, Alexander; Majidi, Leily; Gholivand, Hamed; Dawood, Radwa; Cabana, Jordi; Guisinger, Nathan; Klie, Robert; Khalili-Araghi, Fatemeh; Mishra, Rohan; Salehi-Khojin, Amin | Here, we present a novel form of bandgap engineering involving alloying non-isovalent cations in a two-dimensional transition metal dichalcogenide [1]. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 30 | Fermiology and Electron-Phonon Coupling in the 2H and 3R polytypes of NbS2 | El Youbi, Zakariae; Jung, Sungwon; Cacho, Cephise; Watson, Matthew | We revisit the low-energy electronic structure of 2H-NbS 2 and 3R-NbS 2 combining Angle-Resolved Photoemission Spectroscopy (ARPES) and density functional theory (DFT), demonstrating the metallic ground states of both phases. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 31 | Ultrafast dynamics in the high-symmetry and in the charge density wave phase of 2H-NbSe2 | Karapetrov, Goran; Anikin, A.; Schaller, Richard; Wiederrecht, Gary; Margine, Elena; Mazin, Igor | We investigate carrier and collective mode dynamics in 2H-NbSe 2 using time-resolved optical pump-probe spectroscopy and compare the results with first-principle calculations. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 32 | Electronically driven anharmonicities in charge-density-wave materials | Schobert, Arne; Berges, Jan; van Loon, Erik; Wehling, Tim | To study the mechanisms responsible for these anharmonicities, we calculate Born-Oppenheimer potential energy surfaces for lattice distortions in 1T-TaS 2 ( √13 × √13), 1T-VS 2 (7 × √3), and 2H-NbSe 2 (3 × 3), and we establish a connection to the electronic structure of these materials. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 33 | Ultrafast Electron Diffraction in Charge Density Wave State of TiSe2 | Xhori, Paul; Anikin, Anton; Bolduc, Jacob; Patel, Shalin; Harb, Maher; Karapetrov, Goran | Ultrafast Electron Diffraction in Charge Density Wave State of TiSe2 | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 34 | Band hybridisation at the charge density wave transition in monolayer TiTe2 | Antonelli, Tommaso; Watson, Matthew; Rajan, Akhil; King, Philip | Tracking the electronic structure evolution in ML-TiTe 2 across the phase transition using angle-resolved photoemission spectroscopy (ARPES), we have identified spectroscopic signatures of a band hybridisation between the back-folded conduction and valence bands occurring below the critical temperature, which in turn leads to an electronic energy gain for the CDW transition to occur. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 35 | An investigation of the optical properties of the misfit layer compound (PbSe)1+δ(NbSe2)n | Respicio, Paul; Reedyk, Maureen | An investigation of the optical properties of the misfit layer compound (PbSe)1+δ(NbSe2)n | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 36 | Nonlinear Anomalous Hall Effect and Nonlinear Photocurrent Responses in 2D Topological Materials | Wang, Hua; Qian, Xiaofeng | We present our recent theoretical work on nonlinear response and sensing of 2D topological materials [1,2,3]. | Session 3: 2D Materials: Metals, Superconductors, and Correlated Materials – 2 |
| 37 | Coexistence of superconductivity and exciton condensation in graphene multilayers | Blinov, Igor; MacDonald, Allan | Motivated by these discoveries, we explore a generic system of two Coulomb-coupled 2D superconducting layers. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 38 | First-principles strategy for electron-phonon coupling in twisted bilayer graphene | Li, Zhenglu; Naik, Mit; Chan, Yang-hao; Wu, Meng; Louie, Steven | Here we propose a first-principles strategy to accurately compute the e-ph coupling in tBLG where the e-ph matrix elements in the moiré cells are mapped to those in few-atom unit-cells, with controlled approximations. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 39 | Dirac Fermion Renormalization near Topological Lifshitz Transitions | Kotov, Valeri; Uchoa, Bruno; Sushkov, Oleg | We study Coulomb interaction effects near a Lifshitz transition, where two Dirac cones with winding numbers +1 and -1 annihilate to form a semi-Dirac dispersion, with quadratic momentum dependence in one direction and linear in the other (winding number 0). | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 40 | Low-frequency Quantum Oscillations in Bilayers and Quasi-two-dimensional Systems | Allocca, Andrew; Cooper, Nigel | Here we explore the causes of such low frequency oscillations. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 41 | Deconfinement of Mott localized electrons into topological and spin–orbit-coupled Dirac fermions | Pizarro, José; Adler, Severino; Zantout, Karim; Mertz, Thomas; Barone, Paolo; Valenti, Roser; Sangiovanni, Giorgio; Wehling, Tim | We show that stacking 1T-TaSe 2 into bilayers can deconfine electrons from a deep Mott insulating state in the monolayer to a system of correlated Dirac fermions subject to sizable spin–orbit coupling in the bilayer. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 42 | Competing orders at high-order Van Hove points: doped graphene | Classen, Laura; Chubukov, Andrey; Honerkamp, Carsten; Scherer, Michael | We use an effective low-energy model for electrons near high-order Van Hove points and analyze the competition between different ordering tendencies using an unbiased renormalization group approach. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 43 | Weak Coupling Instabilities in Chern Bands with Multiple Van Hove Singularities | Shaffer, Daniel; Santos, Luiz; Wang, Jian | We consider systems with square and hexagonal lattices with Φ= (p/q) Φ 0 for various coprime integers p and q that have 2q and 3q Van Hover singularities in each Chern band respectively at which the density of states diverges. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 44 | Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides | Berges, Jan; van Loon, Erik; Schobert, Arne; Roesner, Malte; Wehling, Tim | We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 45 | Magic-Angle Twisted Trilayer Graphene: Part 1 | Park, Jeong Min; Cao, Yuan; Watanabe, Kenji; Taniguchi, Takashi; Jarillo-Herrero, Pablo | Here we present a new moiré superconductor, magic-angle twisted trilayer graphene with dramatically richer properties and tunability. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 46 | Magic-Angle Twisted Trilayer Graphene: Part 2 | Cao, Yuan; Park, Jeong Min; Watanabe, Kenji; Taniguchi, Takashi; Jarillo-Herrero, Pablo | Here we present a new moiré superconductor, magic-angle twisted trilayer graphene with dramatically richer properties and tunability. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 47 | Effective Extended Bose-Hubbard Model for Helium on Graphene | Yu, Jiangyong; Elsayed, Mohamed; Shepherd Jr, Kenneth; Lauricella, Ethan; Lombardi, Todd; Kim, Sang Wook; Vanegas, Juan; Lakoba, Taras; Wexler, Carlos; Kotov, Valeri; Del Maestro, Adrian | We present a mapping of the full, complex many-body problem onto an effective extended Bose-Hubbard (t-V-V’) model, which describes how the Helium atoms hop (t) on the graphene lattice and interact at nearest-neighbor (V) and next-nearest neighbor (V’) sites. | Session 4: 2D Materials: Metals, Superconductors, and Correlated Materials – 3 |
| 48 | Magnetotransport in a strain superlattice of graphene | Mason, Nadya; Zhang, Yingjie; Gilbert, Matthew; Kim, Youngseok | We demonstrate how controllable, device-compatible strain patterns in graphene can be engineered by depositing graphene onto closely packed nanospheres. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 49 | Dynamical behavior and comprehensive vortex phase diagram in a 2D superconductor | Iwasa, Yoshihiro; Saito, Yu; Itahashi, Yuki; Nojima, Tsutomu | In this talk, we focus on vortex matter in gate-induced 2D superconductors. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 50 | Hierarchy among the crystal lattice, charge density wave and superconducting orders in transition metal dichalcogenides | Petkov, Valeri | We studied exemplary Ta(Te/Se) 2 solid solutions extending between the stable polymorphs of their end members, hexagonal 2H-TaSe 2 and monoclinic 1T’-TaTe 2, using high energy x-ray diffraction and large scale structure modeling. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 51 | Superconducting properties of a polar superconductor 3R-Ta1+xSe2 | Musashi, Maki; Tanaka, Yuki; Matsuoka, Hideki; Iwasa, Yoshihiro; Nakano, Masaki | In this presentation, we will report MBE growth of 3 R-Ta 1+xSe 2, a thermodynamically-metastable polar superconductor, and its superconducting properties, which turned out to be very much different from those of thermodynamically-stable 2 H-TaSe 2 in terms of T c and superconducting anisotropy [1]. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 52 | Spin-Orbit-Parity-Coupled Superconductivity in Topological Monolayer WTe2 | Xie, Yingming; Zhou, Benjamin T.; Law, Kam Tuen | In this Letter, we unveil some distinctive superconducting properties of centrosymmetric 1T’-WTe 2 which arise from the coupling of spin, momentum and band parity degrees of freedom. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 53 | Evidence of ideal excitonic insulator in bulk MoS2 under pressure | Ataei, Samaneh; Varsano, Daniele; Molinari, Elisa; Rontani, Massimo | Here we focus on bulk MoS 2 and predict from first principles that at high pressure it is prone to the condensation of genuine excitons of finite momentum, whereas the phonon dispersion remains regular [arXiv:2011.02380]. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 54 | Flat-Bands-Enabled Triplet Excitonic Insulator in a Di-atomic (Yin-Yang) Kagome Lattice | Sethi, Gurjyot; Zhu, Linghan; Yang, Li; Liu, Feng | Here we show that the flat valence and conduction bands of a Yin-Yang Kagome lattice, as exemplified in a superatomic graphene lattice, conspire to enable an interesting state of triplet EI, based on first-principles calculations combined with many-body GW and Bethe-Salpeter equation. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 55 | Doping dependence of the electronic structure of potassium-doped fullerenes studied by ARPES | Ai, Ping; Latzke, Drew; Ojeda-Aristizabal, Claudia; Mori, Ryo; Zettl, Alex; Denlinger, Jonathan; Lanzara, Alessandra | Here, by using angle-resolved photoemission spectroscopy on fullerene films grown on the Bi 2Se 3 substrate, we study the insulator-metal transition derived by doping. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 56 | An efficient fluctuation exchange approach to low-temperature spin fluctuations and superconductivity: from the Hubbard model to NaxCoO2 * yH2O | Witt, Niklas; van Loon, Erik; Nomoto, Takuya; Arita, Ryotaro; Wehling, Tim | In this work, we implement a fluctuation exchange (FLEX) approach to spin fluctuations and superconductivity using the "intermediate representation basis" (IR) [Shinaoka et al., PRB 96, 2017] for Matsubara Green functions. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 57 | Interpreting angle-dependent magnetoresistance (ADMR) measurements in pseudogapped cuprates | Musser, Seth; Chowdhury, Debanjan; Ramshaw, Brad; Lee, Patrick; Todadri, Senthil | We provide a model for thinking about ADMR in the small magnetic field limit and discuss what recent measurements of ADMR near the pseudogap critical point of Nd-LSCO are actually able to deduce about the Fermi surface. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 58 | Superconductivity in bilayer Td-MoTe2 | Jindal, Apoorv; Rhodes, Daniel; Taniguchi, Takashi; Watanabe, Kenji; Dean, Cory; Hone, James; Narayan, Abhay | In this talk, we present our results on Td-MoTe 2. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 59 | First-principles study on electronic structure of Cr1/3TaS2 | Kim, Minsung; Haule, Kristjan; Vanderbilt, David | We find that the system has localized orbitals in Cr 3 d states as well as itinerant ones in Cr 3 d and Ta 5 d, where the metallic states with small scattering rates indicate a conventional Fermi liquid. | Session 5: 2D Materials: Metals, Superconductors, and Correlated Materials – 4 |
| 60 | Gate-tunable exciton-polaron Rydberg series with roton effect | Liu, Erfu; van Baren, Jeremiah; Lu, Zhengguang; Taniguchi, Takashi; Watanabe, Kenji; Smirnov, Dmitry; Chang, Yia-Chung; Lui, Chun Hung | Here, by using reflectance contrast and photoluminescence (PL) spectroscopy, we observe optical signatures of the exciton-polaron Rydberg series and characterize their gate-dependent optical properties in monolayer MoSe 2 and WSe 2. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 61 | STM Observation of Atomistic Memory Effect in MoS2 Monolayers | Hus, Saban; Akinwande, Deji | Recently, we discovered memristor effect in atomic monolayers of transitional metal dichalcogenide sandwich structures which has provided a new dimension of interest owing to the prospects of size scaling and the associated benefits. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 62 | Computational-guided design of neuromorphic materials | Ekuma, Chinedu; Najmaei, Sina; Wilson, Adam; Leff, Asher; Dubey, Madan | Based on a computational-guided experiment, we demonstrate the facile intercalation of chromocene (CrC P2), an organometallic molecule into the van der Waals (vdW) gap of 2D-based HfS 2. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 63 | First-principles NEGF simulations of metal-graphene contacts | Qin, Hancheng; Lu, Wenchang; Bernholc, Jerry | We use an accurate DFT-based non-equilibrium Green’s function (NEGF) method with variationally-optimized localized orbitals to study contacts between different metals and graphene and/or graphene nanoribbons (GNRs). | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 64 | Why are the Re based transition metal dichalcogenides semiconducting ? | Chatterjee, Joydeep; Boyal, Prasun; Mahadevan, Priya | Examining the structure, we find clusters involving primarily four Re atoms connected at their corners. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 65 | Why Two-Dimensional Semiconductors Generally Have Low Electron Mobility | Liu, Yuanyue; Zhang, Chenmu; Cheng, Long | Our work reveals the underlying physics limiting the electron mobility of 2D semiconductors and offers a descriptor to quickly assess the mobility. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 66 | First-principles study of the MXene-electrode based molecular junctions | Yeo, Hyeonwoo; Lee, Juho; Kim, Yong-Hoon | This study will offer a clear fundamental basis for understanding and the design of advanced MXene-based molecular electronic devices. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 67 | First-principles study of vertical van der Waals heterojunction-based tunnel field-effect transistors | Lee, Juho; Kim, Yong-Hoon | In this presentation, we newly establish a first-principles TFET simulation method within the recently developed multi-space constrained-search density functional theory (MS-DFT) formalism and report the non-equilibrium electronic structures and quantum transport properties of vdW TFET with various combination of 2D layered materials. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 68 | Effects of interlayer anionic electrons on electronic properties of gadolinium carbide (Gd2C) from first principles study | Chae, Jinwoong; Kim, Gunn | In this study, we employ the Vienna Ab Initio Simulation Package (VASP). | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 69 | Anomalous photocurrent response in van der Waals heterointerface | Ideue, Toshiya; Akamatsu, Takatoshi; Zhou, Ling; Kitamura, Sota; Onga, Masaru; Nakagawa, Yuji; Laurienzo, Joseph; Huang, Junwei; Morimoto, Takahiro; Yuan, Hongtao; Iwasa, Yoshihiro | In this talk, I will focus on the photocurrent response at van der Waals interfaces. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 70 | Observation of the layer dependent electronic structures in atomically thin WTe2 flakes | Tanaka, Yuma; Masubuchi, Satoru; Sakano, Masato; Oshima, Atsushi; Nomoto, Takuya; Arita, Ryotaro; Okazaki, Shota; Sasagawa, Takao; Watanabe, Kenji; Taniguchi, Takashi; Machida, Tomoki; Ishizaka, Kyoko | In our study, by using micro-focused laser angle-resolved photoemission spectroscopy (ARPES) in combination with the 2D materials manufacturing system (2DMMS) that can freely stack atomic layers by image recognition, machine learning, and autonomous robotic assembly, we developed a high-throughput procedure for investigating the band dispersions of atomically thin micro-flakes. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 71 | Modulation doping of hexagonal boron nitride trilayers | Haga, Taishi; Matuura, Yuuto; Fujimoto, Yoshitaka; Saito, Susumu | We study stabilities and electronic properties of hexagonal boron nitride (h-BN) trilayers by using first-principles electronic-structure calculations within the framework of the density functional theory. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 72 | First-principles study of lateral WSe2 p-n junction | Kim, Tae Hyung; Lee, Juho; Lee, Jun Seong; Kim, Yong-Hoon | To overcome such limitations, we combine the multi-space constrained-search density functional theory (MS-DFT) formalism together with the simulation doping method for describing the doped p-n junction under finite-bias conditions. | Session 6: 2D Semiconductors: Electronics and Optoelectronics |
| 73 | Electronic correlation and excitons in 2D moiré superlattices | Tang, Yanhao | In this talk, I will describe optical spectroscopy studies on 2D moiré superlattices formed by semiconductor transition metal dichalcogenides (TMDs). | Session 7: 2D Semiconductors: Excitonics |
| 74 | Crystal phases of charged interlayer excitons in van der Waals heterostructures. | Bondarev, Igor; Berman, Oleg; Kezerashvili, Roman; Lozovik, Yurii | Throughout the years, strongly correlated coherent states of excitons have been the subject of intense theoretical and experimental studies. | Session 7: 2D Semiconductors: Excitonics |
| 75 | Excited state trions and Fermi polarons in electrically tunable monolayer WSe2 | Ziegler, Jonas; Wagner, Koloman; Wietek, Edith; Semina, Marina; Taniguchi, Takashi; Watanabe, Kenji; Zipfel, Jonas; Glazov, Mikhail; Chernikov, Alexey | We identify excited state trions (Fermi polarons) in both n- and p-doped regimes, determining their binding energies in the zero-density limit. | Session 7: 2D Semiconductors: Excitonics |
| 76 | Giant Stark splitting of an exciton in bilayer MoS2 | Leisgang, Nadine; Shree, Shivangi; Paradisanos, Ioannis; Sponfeldner, Lukas; ROBERT, Cedric; Lagarde, Delphine; Balocchi, Andrea; Watanabe, Kenji; Taniguchi, Takashi; Marie, Xavier; Warburton, Richard; Gerber, Iann; Urbaszek, Bernhard | We integrate homobilayer MoS 2 in a dual-gate device structure allowing independent control of the electron density and out-of-plane electric field [1]. | Session 7: 2D Semiconductors: Excitonics |
| 77 | Attractive and repulsive exciton-exciton interaction in bilayer MoS2 | Sponfeldner, Lukas; Leisgang, Nadine; Shree, Shivangi; Paradeisanos, Ioannis; Marie, Xavier; Gerber, Iann; Urbaszek, Bernhard; Warburton, Richard | Applying the model to the excitonic absorption reveals the nature of the excitonic coupling, attractive or repulsive. | Session 7: 2D Semiconductors: Excitonics |
| 78 | Rydberg Excitons in buckled two-dimensional materials in presence of parallel magnetic and electric fields | Kezerashvili, Roman; Spiridonova, Anastasia | We study direct and indirect magnetoexcitons Rydberg states in monolayers and double-layer heterostructure of Xenes: silicene, germanene, and stanene, encapsulated by h-BN. | Session 7: 2D Semiconductors: Excitonics |
| 79 | Time-resolved ARPES Signatures and Visualization of Exciton Formation in Monolayer MoS2 | Lin, Yi; Chan, Yang-hao; Lee, Woojoo; Lu, Li-Syuan; Li, Zhenglu; Mo, Sung-Kwan; Chang, Wen-Hao; Shih, Chih-Kang; Louie, Steven; Lanzara, Alessandra; Kaindl, Robert | In the study of correlations in solids, angle-resolved photoemission spectroscopy (ARPES) represents a powerful tool to capture and quantify quasi-particles and interactions throughout momentum space. | Session 7: 2D Semiconductors: Excitonics |
| 80 | Band Structure and Electron Correlations in R-Type Twisted Bilayer MoSe2/WSe2 | Myers, Rachel; Roche, Anna; Mahdikhanysarvejahany, Fateme; Taniguchi, Takashi; Watanabe, Kenji; Schaibley, John; LeRoy, Brian | We have observed a large modulation of the valence band maxima and band gap at the different high symmetry stacking locations in agreement with previous optical spectroscopy measurements. | Session 7: 2D Semiconductors: Excitonics |
| 81 | Exciton Dynamics in Monolayer WSe2 | Chen, Hsiao-Yi; Sangalli, Davide; Bernardi, Marco | We present accurate predictions of the temperature-dependent bright exciton photoluminescence (PL) linewidth and the phonon-assisted PL spectrum, including details of the vibronic structure. | Session 7: 2D Semiconductors: Excitonics |
| 82 | Ultrafast dephasing from phonon-emission assisted intervalley scattering in MoSe2 bilayers | Sampson, Kevin; Helmrich, Sophia; Huang, Di; Selig, Malte; Hao, Kai; Tran, Kha; Young, Carter; Knorr, Andreas; Malic, Ermin; Woggon, Ulrike; Li, Xiaoqin (Elaine); Owschimikow, Nina | We find that bright exciton decoherence occurs on a much faster time scale in MoSe2 bilayers than in monolayers, and is limited by pure dephasing processes. | Session 7: 2D Semiconductors: Excitonics |
| 83 | Dynamics of momentum-resolved excitons in a 2D semiconductor using TR-µARPES | Sahoo, Chakradhar; Madéo, Julien; Man, Michael; Campbell, Marshall; Pareek, Vivek; Wong, E Laine; Al-Mahboob, Abdullah; Chan, Nicholas S.; Karmakar, Arka; Mariserla, Bala Murali Krishna; Li, Xiaoqin (Elaine); Heinz, Tony; Cao, Ting; Dani, Keshav | Here, by performing time- and momentum-resolved photoemission spectroscopy on a micron-scale monolayer flake of WSe 2, we directly observe the momentum-forbidden dark excitons and measure their dynamics under different excitation conditions. | Session 7: 2D Semiconductors: Excitonics |
| 84 | Suspended Excitons in Monolayer WSe2 | Aslan, Ozgur Burak; Yule, Colin; Yu, Yifei; Lee, Yan Joe; Cao, Linyou; Heinz, Tony; Brongersma, Mark | We study excitons in suspended membranes of atomically thin WSe 2. | Session 7: 2D Semiconductors: Excitonics |
| 85 | Thickness dependence of work function, ionization energy, and electron affinity of bulk and few-layer transition metal dichalcogenides | Kim, Han-gyu; Choi, Hyoung Joon | We introduced the GW approximation to obtain the quasiparticle energy shift of valence band maximum and conduction band minimum and estimated the work function, band gap, ionization energy, and electron affinity as functions of the number of layers. | Session 7: 2D Semiconductors: Excitonics |
| 86 | Diffusion Quantum Monte Carlo calculations of layered In2Se3 polytypes | Evangelista, Igor; Janotti, Anderson; Benali, Anouar | Here we use diffusion Monte Carlo (DMC) calculations to accurately determine the total energy and charge density differences between the three most stable layered structures of In 2Se 3, namely, α, α’, and β, which differ in bonding within the quintuple layer and stacking of quintuple layers. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 87 | Interfacial Charge Transfer and Gate Induced Hysteresis in Monochalcogenide InSe/GaSe Heterostructures | Kumar, Arvind Shankar; Wang, Mingyuan; Li, Yancheng; Fujita, Ryuji; Gao, Xuan | In InSe/GaSe heterostructures formed by sequential mechanical exfoliation and stacking of 2D monochalcogenides InSe and GaSe, we observe charge transfer between InSe and GaSe due to the 2D van der Waals interface formation and a strong hysteresis effect in the electron transport through the InSe layer when a gate voltage is applied through the GaSe layer. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 88 | Probing spin dynamics in InSe with time-resolve Kerr rotation | Nelson, Jovan; Stanev, Teodor; LaMountain, Trevor; Stern, Nathaniel | Here, we present measurements of optical spin orientation, relaxation, and precession in InSe using time-resolved Kerr rotation in the near infrared spectrum. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 89 | First-principles study on two-dimensional semiconductor GeSe and its heterostructure | Mao, Yuliang | Based on first-principles calculations, we predicted that there is a direct band gap in two-dimensional (2D) GeSe under three layers [1]. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 90 | Thermoelectric Enhancement in Lateral Transition-Metal Dichalcogenide Heterostructures | Bharadwaj, Sathwik; Ramasubramaniam, Ashwin; Ram-Mohan, L | Here, we study the thermoelectric performance of lateral TMDC heterostructures within a multiscale quantum transport framework. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 91 | Geometry, electronic properties, and optical characteristics of monolayer GeSe monochalcogenides from parameter-free Quantum Monte Carlo simulation | Shin, Hyeondeok; Krogel, Jaron; Gasperich, Kevin; Kent, Paul; Benali, Anouar; Heinonen, Olle | Theoretical studies based on density functional theory (DFT) have been predicting slightly larger band gap energy for monolayer than bulk; however, DFT cannot conclusively determine detailed optical characteristics because the DFT-optimized geometry and computed band gap energy vary strongly with the choice of exchange-correlation functional. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 92 | Effect of Copper Doping on the Polymorphic Chalcogenide As2Te3 | Dion, Jeremy; Reedyk, Maureen | We have doped β-As 2Te 3 with copper and investigated the changes in the optical, electronic, and thermodynamic properties. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 93 | Probing anisotropic transport in atomically thin ReS2 via ferroelectric domain controlled nanowire patterning | Li, Dawei; Suo, Shuo; Xiao, Zhiyong; Song, Jingfeng; Shao, Ding-Fu; Tsymbal, Evgeny; Ducharme, Stephen; Hong, Xia | In this work, we probe the effect of the band anisotropy on the transport properties of single- and few-layer ReS 2 via ferroelectric field effect combined with ferroelectric domain patterning. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 94 | Tuning flexoelectricity and electronic properties of graphene nanoribbons | Pandey, Tribhuwan; Covaci, Lucian; Peeters, Francois | We predict that the inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 95 | Photoconductivity of 2D Tin-doped Indium Selenide (In1-xSnxSe) | Patil, Prasanna; Karunanithy, Robinson; Sirikumara, Hansika; Pitkanen, Olli; Sivakumar, Poopalasingam; Kordas, Krisztian; Lei, Sidong; Jayasekera, Thushari; Talapatra, Saikat | In this talk, we will report on the investigations of photoconductive properties of few-layered Tin-doped Indium Selenide (In 1-xSn xSe). | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 96 | Van der Waals In2Se3: from phase transitions and phase-defined heterostructures to ferroelectrics | Gu, Yi | In this talk, we will discuss distinct electrical and thermal properties of 2D α- and β-In 2Se 3, and how this large contrast in phase-specific properties leads to unique characteristics in phase-defined vertical and in-plane heterostructures, the latter of which can be realized by a scalable laser direct-writing technique. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 97 | Nonvolatile ReS2 transistors gated by highly ordered ferroelectric polymer nanowires | Wang, Kun; Li, Dawei; Suo, Shuo; Ducharme, Stephen; Hong, Xia | In this work, we report the fabrication and characterization of high performance of ReS 2 field effect transistors gated by highly ordered ferroelectric polymer nanowires. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 98 | Ferroelectric domain studies of CuInP2S6 on PbZr0.2Ti0.8O3 | Wang, Jia; Wang, Kun; Li, Dawei; Hao, Yifei; Hong, Xia | Using conductive atomic force microscopy, we created stable and switchable ferroelectric domains on PZT in the regions with and without CIPS, and imaged the domain structures using vertical and lateral PFM. | Session 8: 2D Semiconductors: Ferroelectric and Electronic Phenomena |
| 99 | Charge Transfer of Twist-Angle-Dependent Phosphorene-Graphene Heterobilayers. A first-principles investigation | Haidar, el-abed; Abbas, Sherif; Stampfl, Catherine | In this work we explore the impact of twisting on the vertical charge transfer in a graphene-phosphorene bilayer using density-functional theory. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 100 | Mechanical Response of Graphene/BN heterostructures | Patra, Lokanath; Mallick, Govind; sachdeva, geeta; Pandey, Ravindra | In this work, we investigate the orientation-dependent mechanical responses of the vertically stacked graphene/BN and graphene/WN hybrid structures via simulations mimicking the pull-out and nanoindentation experiments. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 101 | Moiré Exciton Condensates in Twisted Transition Metal Dichalcogenide Bilayers | Remez, Benjamin; Cooper, Nigel | We study a Bose-Hubbard model which could describe these systems, and derive the properties of a novel exciton BEC phase that is governed by the interplay of underlying TMD optoelectronic properties: A coexistence of two exciton species corresponding to each of the TMD electronic valleys, distinct optical selection rules, and a moiré momentum mismatch. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 102 | Flatbands in transition-metal dichalocogenides – when and why do we have them? | Patra, Sumanti; Kumari, Poonam; Mahadevan, Priya | We have examined the evolution of the electronic structure in twisted bilayers of MoSe 2 within ab-initio electronic structure calculations, assuming the moire potential to be a small perturbation to the untwisted limit. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 103 | Resolving the Interlayer electron and hole Transfer processes in a Large-area WS2/MoS2 Heterostructure by Ultrafast Two-dimensional Electronic Spectroscopy | Policht, Veronica; Russo, Mattia; Liu, Fang; Trovatello, Chiara; Maiuri, Margherita; Dal Conte, Stefano; Zhu, Xiaoyang; Cerullo, Giulio | To determine the dynamics of ICT with simultaneously high spectral and temporal resolution, we perform two-dimensional electronic spectroscopy (2DES) on a large-area unaligned WS 2/MoS 2 HS at room temperature. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 104 | Twist-Angle Dependent Interlayer Exciton Emission in MoSe2-WSe2 Heterostructures | Mahdikhanysarvejahany, Fateme; Koehler, Michael; Mandrus, David; Taniguchi, Takashi; Watanabe, Kenji; Monti, Oliver; LeRoy, Brian; Schaibley, John | In this presentation, I will discuss several significant differences between the optical response of R-type and H-type hBN encapsulated MoSe 2-WSe 2 heterostructures.I will show that the two types of heterostructures (R and H) exhibit qualitatively different dependencies of PL intensity as a function of temperature and excitation power. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 105 | Crystal quality control in 2D TMD structures using polarization-resolved SHG | Kioseoglou, George; Maragkakis, G.; Psilodimitrakopoulos, S. | Here, we demonstrate polarization-resolved second harmonic generation (PSHG) microscopy as an all-optical, high-resolution and minimally-invasive technique for the quality control of TMD-based structures. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 106 | Tunable electron-phonon interactions in moire graphene | Ishizuka, Hiroaki; Fahimniya, Ali; Guinea, Francisco; Levitov, Leonid | Drawing inspiration from the Purcell effect in quantum optics, we argue that well-localized Wannier orbitals boost the electron-phonon interactions. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 107 | Twist angle control of excited states in transition metal dichalcogenide bilayers | Li, Xiaoqin (Elaine) | In this talk, I will discuss how the twist angle controls the exciton resonances, lifetimes, diffusion in transition metal dichalcogenide heterobilayers. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 108 | Moiré Structure and Band Alignment in Gate-Tunable WSe2/MoSe2 Heterostructures | Roche, Anna; Myers, Rachel; Taniguchi, Takashi; Watanabe, Kenji; LeRoy, Brian | Here we use fabricated graphene nanoribbons placed underneath the heterostructure as contact electrodes and a silicon substrate as a back gate to control the device carrier density. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 109 | MoS2 and MoSSe Based van der Waals Heterostructures as an Emerging Direct Z-scheme Photocatalysts | Singh, Arunima; Bhattacharya, Saswata | We have performed first-principles based calculations under the framework of (hybrid) density functional theory (DFT) and many-body perturbation theory (GW approximation), to obtain the band edge levels and optical spectra, respectively. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 110 | Observation of strain transfer in vertical van-der-Waals heterostructures | Hu, Jenny; Yu, Leo; Heinz, Tony | We will describe our approach and results, as well as the influence of the presence of monolayers of hexagon BN. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 111 | Band structure calculations of van der Waals heterostructures | Vailakis, Georgios; Kopidakis, Georgios | We present density functional theory (DFT) results for the atomic and electronic structure of vdW heterostructures consisting of combinations of TMD monolayers and graphene. | Session 9: 2D Semiconductors: Heterostructures and Moire Superlattices |
| 112 | Optical and plasmonic spectroscopy of 2D semiconductor heterostructures | Schaibley, John | In this presentation, I will discuss how TMD monolayers can be integrated in plasmonic waveguide structures to realize a coupled exciton-surface plasmon polariton that exhibits an enhanced nonlinear response, including coherent population oscillations of excitons. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 113 | Propagation of dark excitons in monolayer semiconductors at cryogenic temperatures | Wagner, Koloman; Wietek, Edith; Ziegler, Jonas; Taniguchi, Takashi; Watanabe, Kenji; Zipfel, Jonas; Chernikov, Alexey | We therefore take advantage of the long-lived reservoirs of dark states that emit via phonon-assisted processes and emerge as characteristic sidebands in the low-temperature luminescence spectra. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 114 | Efficient GW calculations in two dimensional through the interpolation of the screened potential | Guandalini, Alberto; Ferretti, Andrea; D’Amico, Pino; Varsano, Daniele | In this work, we assess the possibility to drastically improve the convergence of the QP corrections of 2D semiconductors with respect to the q-sampling, by combining Monte Carlo integration techniques and interpolation schemes of the screened potential. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 115 | Polaron-polariton interactions mediated by an electron gas | Bastarrachea-Magnani, Miguel; Camacho-Guardian, Arturo; Bruun, Georg | To this end, we employ a microscopic many-body theory combined with Landau’s quasiparticle framework. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 116 | Strained bilayer WSe2 with reduced exciton-phonon coupling | Aslan, Ozgur Burak; Deng, Minda; Brongersma, Mark; Heinz, Tony | Our model describes well the strain-induced linewidth decrease of both monolayer (1L) and 2L WSe 2 and helps us understand what contributes to the linewidths. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 117 | Valley polarization and the exciton-trion equilibrium in an atomically thin semiconductor. | Carmiggelt, Joris; Borst, Michael; van der Sar, Toeno | We use a rate equation model to explain our observations and shed light on the important role of exciton-trion conversion on valley polarization 4. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 118 | Quantum plasmonic doping in bilayer 2D heterostructures | Ambardar, Sharad; Withers, Zachary; Voronine, Dmitri | Here we demonstrate quantum plasmonic doping originating from hot electron tunneling between a gold-coated plasmonic tip and bilayer MoS 2-WS 2 heterostructure. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 119 | Unveiling the optical emission channels of monolayer semiconductors coupled to silicon nanoantennas | Shree, Shivangi; Poumirol, Jean-Marie; Paradisanos, Ioannis; Agez, Gonzague; Marie, Xavier; ROBERT, Cedric; Mallet, Nicolas; Wiecha, Peter R.; Larrieu, Guilhem; Larrey, Vincent; Fournel, Frank; Watanabe, Kenji; Taniguchi, Takashi; Cuche, Aurelien; Paillard, Vincent; Urbaszek, Bernhard | For WSe 2 and MoSe 2 we address the effects of Mie Resonances and strain in the monolayer. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 120 | Hyperbolicity on-demand in van der Waals Semiconductors | Sternbach, Aaron; Chae, Sang Hoon; Latini, Simone; Rikhter, Andrey; Shao, Yinming; Li, Baichang; Rhodes, Daniel; Kim, Brian; Schuck, P. James; Xu, Xiaodong; Zhu, Xiaoyang; Averitt, Richard; Hone, James; Fogler, Michael; Rubio, Angel; Basov, Dmitri | Here, I discuss our work on producing an on-demand hyperbolic response within the vdW semiconductor WSe 2. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 121 | First-principles spectroscopy of multiparticle excitations in low-dimensional materials | Da Jornada, Felipe | We present here a first-principles formalism and calculations based on the interacting Green’s function to compute and understand these excitations and their dynamics. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 122 | Effect of Isotopes on Photoluminescence in Single Layer MoS2 | Ud, Naseem; Turkowski, Volodymyr; Yiling, Yu; Kai, Xiao; Rahman, Talat | We have performed calculations based on DFT and TDDFT to elucidate the effect of Mo isotope mass on photoluminescence (PL) of single-layer MoS 2. | Session 10: 2D Semiconductors: Photonics and Optoelectronics |
| 123 | Tracking magnons, spin flips, and spin canting with magneto-Raman spectroscopy in atomically thin CrI3 | McCreary, Amber; Mai, Thuc; Utermohlen, Franz; Simpson, Jeffrey; Garrity, Kevin; Feng, Xiaozhou; Shcherbakov, Dmitry; Zhu, Yanglin; Hu, Jin; Weber, Daniel; Watanabe, Kenji; Taniguchi, Takashi; Goldberger, Joshua; Mao, Zhiqiang; Lau, Chun Ning; Lu, Yuanming; Trivedi, Nandini; Valdes Aguilar, Rolando; Hight Walker, Angela | We observe a striking evolution of the Raman spectra with increasing magnetic field applied perpendicular to the atomic layers in which clear, sudden changes in intensities of the modes are attributed to the interlayer ordering changing from antiferromagnetic to ferromagnetic at a critical magnetic field. | Session 11: 2D Semiconductors: Spectroscopy |
| 124 | Raman studies of a natural van der Waals heterostructure | Z. Costa, Viviane; Liang, Liangbo; Miller, Addison; Vaziri, Sam; Jamil, Shirin; Ichimura, Andrew; Pop, Eric; Newaz, Akm | In this work, we performed an extensive micro-Raman spectroscopy study of Fr. | Session 11: 2D Semiconductors: Spectroscopy |
| 125 | Probing valley population imbalance in TMDs with T-dependent SHG | Stratakis, E.; Mouchliadis, L.; Psilodimitrakopoulos, S.; Maragkakis, G.; Demeridou, I.; Kourmoulakis, G.; Lemonis, A.; Kioseoglou, George | In this work, it is shown that the temperature-induced change of the SHG intensity dependence on the excitation field polarization, is a unique fingerprint of VPI. | Session 11: 2D Semiconductors: Spectroscopy |
| 126 | Controlling interlayer excitons in MoS2 layers grown by chemical vapor deposition | Paradisanos, Ioannis; Shree, Shivangi; George, Antony; Leisgang, Nadine; ROBERT, Cedric; Watanabe, Kenji; Taniguchi, Takashi; Warburton, Richard; Turchanin, Andrey; Marie, Xavier; Gerber, Iann; Urbaszek, Bernhard | In this work, we examine the correlation between the stacking order and the interlayer coupling of valence states in both as-grown MoS 2 homobilayer samples and in artificially stacked bilayers from monolayers, all grown by chemical vapor deposition. | Session 11: 2D Semiconductors: Spectroscopy |
| 127 | Multipath optical recombination of intervalley dark excitons and trions in monolayer WSe2 | Liu, Erfu; van Baren, Jeremiah; Liang, Ching-Tarng; Taniguchi, Takashi; Watanabe, Kenji; Gabor, Nathaniel; Chang, Yia-Chung; Lui, Chun Hung | Here we reveal the intervalley recombination of dark excitons and trions through more than one path in monolayer WSe 2. | Session 11: 2D Semiconductors: Spectroscopy |
| 128 | First-principles study of exchange-induced valley splitting in transition metal dichalcogenide monolayers | Peterson, Elizabeth; Neaton, Jeffrey | In this work, we develop intuition for the physical mechanism driving valley splitting via magnetic substrates by performing first-principles density functional theory calculations for a series of Fe-decorated WSe2 and MoS2 monolayers. | Session 11: 2D Semiconductors: Spectroscopy |
| 129 | Excitonic dispersion in monolayer C3N | Bonacci, Miki; Molinari, Elisa; Ruini, Alice; Caldas, Marilia; Ferretti, Andrea; Varsano, Daniele | In this work we present a full characterization of C 3N optical properties, focusing on the so-called momentum-resolved exciton band structure. | Session 11: 2D Semiconductors: Spectroscopy |
| 130 | Quasiparticle and Optical Properties of Two Dimensional C3N and C3B | Tang, Zhao; Jia, Fanhao; Xia, Weiyi; Wu, Yabei; Zhang, Peihong | In this work, we present fully converged GW results for monolayers C 3N and C 3B, and the C 3N/C 3B bi-layer heterostructure. | Session 11: 2D Semiconductors: Spectroscopy |
| 131 | Measurements of cyclotron resonance of the interfacial states in strong-spin orbit coupled 2D electron gases proximitized with aluminum | Chauhan, Prashant; Thomas, Candice; Lindemann, Tyler; Gardner, Geoff; Gukelberger, Jan; Lutchyn, Roman; Manfra, Michael; Armitage, Peter | In this work, we have investigated InAs quantum well heterostructures with In 0.8Ga 0.2As or In .85Al .15As barrier and Al overlayers using high precision time-domain THz spectroscopy. | Session 11: 2D Semiconductors: Spectroscopy |
| 132 | Optically probing tunable band topology in atomic monolayers | Xu, Gaofeng; Zhou, Tong; Scharf, Benedikt; Zutic, Igor | We explain how these findings offer new opportunities for proximitized materials [4]. | Session 11: 2D Semiconductors: Spectroscopy |
| 133 | Unveiling anisotropic exciton splitting and momentum-dark states in ReS2 | Dhara, Avijit; Chakrabarty, Devarshi; Das, Pritam; Pattanayak, Aswini Kumar; Paul, Shreya; Mukherjee, Shreyashi; Dhara, Sajal | Our study finds four excitonic emissions which are highly polarized with dipole moments oriented along different directions with respect to the crystal axis. | Session 11: 2D Semiconductors: Spectroscopy |
| 134 | Directional shift current and dipole selection rules in the layered semiconductor BC2N | Ibañez, Julen; Souza, Ivo; De Juan, Fernando | We employ a recently developed first-principles Wannier-interpolation technique [1] implemented in the latest release of Wannier90 [2]. | Session 11: 2D Semiconductors: Spectroscopy |
| 135 | Room-temperature diffusion of excitons in WS2 monolayers with suppressed disorder | Wagner, Koloman; Zipfel, Jonas; Kulig, Marvin; Perea-Causín, Raül; Brem, Samuel; Ziegler, Jonas-David; Rosati, Roberto; Taniguchi, Takashi; Watanabe, Kenji; Glazov, Mikhail; Malic, Ermin; Chernikov, Alexey | We discuss our findings in view of the complex multi-valley structure and propose a mechanism for diffusion facilitated by free-electron hole plasma from entropy-ionized excitons. | Session 11: 2D Semiconductors: Spectroscopy |
| 136 | Cr-based van der Waals compounds as a platform to reach two dimensional ferromagnets. A comparative study between CrBr3 and Cr2Ge2Te6 | Fumega, Adolfo; Blanco-Canosa, Santiago; Rivadulla, Francisco; Pardo, Victor | In this talk, we present a pressure-dependent comparative study, both theoretical and experimental, between CrBr 3 and Cr 2Ge 2Te 6. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 137 | Electrical-Current-Tuned Ferromagnetism in 2D-van der Waals System Cr2Ge2Te6 | Ni, Yifei; Zhao, Hengdi; Hu, Bing; Selter, Sebastian; Aswartham, Saicharan; Büchner, Bernd; Cao, Gang | Here, we report our investigation on the electrical-current-tuned structural and physical properties of Cr 2Ge 2Te 6. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 138 | Room-Temperature Ferromagnetism, Perpendicular Anisotropy, and Reverse Magnetostriction in 2D MnGaN | Ma, Yingqiao; Hunt, Diego; Meng, Kengyuan; Erickson, Tyler; Yang, Fengyuan; Barral, Maria Andrea; Ferrari, Valeria; Smith, Arthur | Room-Temperature Ferromagnetism, Perpendicular Anisotropy, and Reverse Magnetostriction in 2D MnGaN | Session 12: 2D Semiconductors: Transport and Magnetism |
| 139 | First-principles study on correlations and contact barriers in magnetic Fe3GeTe2/CrGeTe3 heterobilayer | Ko, Eunjung; Son, Young-Woo | Based on a first-principles computational method treating the local Coulomb repulsion of U and Hund’s coupling of J separately, we present the effects of these important interactions on the electronic and magnetic structures of a layered ferromagnetic semiconductor CrGeTe 3. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 140 | Electron transport in dual-gated three-layer MoS2 | Masseroni, Michele; Davatz, Tim; Pisoni, Riccardo; Ihn, Thomas; Ensslin, Klaus | We investigate the conduction band of a dual-gated three layer MoS 2 by means of magnetotransport experiments. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 141 | First principles investigation of structural and magnetic properties of the bulk layered compound Fe5GeTe2 | Reichanadter, Jonathan; Neaton, Jeffrey | Here we perform ab-initio density functional theory calculations of the structural, electronic, and magnetic properties of pristine and doped Fe5GeTe2. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 142 | Creating half-metallicity in two-dimensional magnetoelectric semiconductors | Gong, Cheng; Gong, Shi-Jing; Lee, Geunsik; Rappe, Andrew; Zhang, Xiang | In this talk, I will progressively introduce an appealing approach [4, 5] to creating half-metallicity in 2D magnetoelectric semiconductors. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 143 | Magnetic-Field-Induced Quantum Phase Transitions in bulk CrI3* | Ye, Gaihua; Ye, Zhipeng; He, Rui; Kim, Hyun Ho; Yang, Bowen; Tsen, Adam; Li, Siwen; Luo, Xiangpeng; Sun, Kai; Zhao, Liuyan | Using magnetic field and temperature dependent circularly polarized Raman spectroscopy of phonons and magnons (spin waves), we reveal a novel mixed state of layered AFM and FM in 3D CrI 3 bulk crystals where the layered AFM survives in the surface layers and the FM appears in deeper bulk layers. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 144 | Polaronic character of excitons in a two-dimensional ferromagnet CrI3* | Ye, Zhipeng; Ye, Gaihua; Rojas, Laura; He, Rui; Kim, Hyun Ho; Yang, Bowen; Yin, Fangzhou; Tsen, Adam; Jin, Wencan; Luo, Xiangpeng; Horng, Jason; Xu, Gongjun; Deng, Hui; Sun, Kai; Zhao, Liuyan | Polaronic character of excitons in a two-dimensional ferromagnet CrI3* | Session 12: 2D Semiconductors: Transport and Magnetism |
| 145 | Flat band magnetism in electride monolayer LaBr | Xiao, Chengcheng; Mostofi, Arash; Bristowe, Nicholas | In this work, we focus on LaBr in monolayer form. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 146 | The surprising effect of electron correlations on exchange interactions and spin excitations in magnetic 2D van der Waals materials | Ke, Liqin; Katsnelson, Mikhail | Remarkably, this approach identifies a novel correlation-enhanced interlayer super-superexchange, which rotates the magnon Dirac lines off, and introduces a gap along, the Γ- K- M path. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 147 | Anomalous Klein tunneling of optically controlled Dirac particles with elliptical dispersion | Fekete, Paula; Iurov, Andrii; Zhemchuzhna, Liubov; Gumbs, Godfrey; Huang, Danhong | We investigate electron tunneling through an atomically smooth square potential barrier for the dice lattice and graphene under a linearly polarized, off-resonance, and high-frequency dressing field. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 148 | Quantum transport in magnetic two-dimensional materials | Deng, Yujun | In this talk, I will focus on two magnetic 2D materials, ferromagnetic metal Fe 3GeTe 2 and intrinsic magnetic topological insulator MnBi 2Te 4. | Session 12: 2D Semiconductors: Transport and Magnetism |
| 149 | Spin-polarized conductivity and spin-dependent Seebeck effect in magnetized graphene | Ghiasi, Talieh; Kaverzin, Alexey; Dismukes, Avalon; de Wal, Dennis; Roy, Xavier; Van Wees, Bart | Spin-polarized conductivity and spin-dependent Seebeck effect in magnetized graphene | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 150 | Chiral spin excitations in graphene with proximity-induced spin-orbit coupling | Kumar, Abhishek; Maiti, Saurabh; Maslov, Dmitrii | Motivated by recent observations of CSE in the surface state of a 3D topological insulator, Bi2Se3, and in semiconductor heterostructures, we develop a theory of CSE in doped graphene with proximity-induced SOC both of Rashba or valley-Zeeman (VZ) types. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 151 | Spin Filtering Manipulation in WS2-based Magnetic Tunnel Junctions | Zatko, Victor; Galbiati, Marta; Galceran, Regina; Godel, Florian; Brus, Pierre; Bezencenent, Odile; Martin, Marie-Blandine; Servet, Bernard; Och, Mauro; Mattevi, Cecilia; Petroff, Frédéric; Fert, Albert; Dlubak, Bruno; Seneor, Pierre | We will detail a protocol to fabricate spin valves based on CVD grown WS 2 with step by step characterizations in support (Raman, photoluminescence, AFM). | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 152 | Spontaneous Valley Polarization of Interacting Carriers in a Monolayer Semiconductor | Crooker, Scott; Li, Jing; Goryca, Mateusz; Xu, Xiaodong; Wilson, Nathan; Stier, Andreas | We report magneto-absorption spectroscopy of electrostatically-gated WSe 2 monolayers in high magnetic fields up to 60 tesla. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 153 | Spatially-resolved Measurements of Spin Valley Polarization in Monolayer WSe2 | Batalden, Spencer; Mujid, Fauzia; Park, Jiwoong; Sih, Vanessa | Spatially-resolved Measurements of Spin Valley Polarization in Monolayer WSe2 | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 154 | Imaging the valley and orbital Hall effect in monolayer MoS2 | Haney, Paul; Amin, Vivek; Xue, Fei | We identify a previously unrecognized consequence of Berry curvature in these materials: an electric-field-induced change in the electrons’ charge density orientation. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 155 | Orbital Hall effect in bilayer transition metal dichalcogenides | Cysne, Tarik; Canonico, Luis; Costa, Marcio; Nardelli, Nicholas; Muniz, Roberto; Rappoport, Tatiana | Using Density Functional Theory, we show that the 2H-structural phase of a MoS 2 bilayer exhibits large orbital Hall signal in its insulating phase, in the absence of both SHE and VHE. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 156 | Orbital and Spin Hall effect: Effect of symmetry breaking and Density-Functional results for MoS2 | SAHU, PRATIK; Bhowal, Sayantika; Satpathy, Sashi | As a concrete example, we present our results from density-functional calculations for the 2D transition-metal-dichalcogenide (TMDC) materials such as MoS 2, a broken symmetry system. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 157 | Tunable Berry curvature and topological Nernst effect in biased bilayer WSe2 | Vargiamidis, Vassilios; Vasilopoulos, Panagiotis; Neophytou, Neophytos | We investigate the Berry curvature and anomalous thermoelectric transport in bilayer WSe 2 with broken inversion symmetry, e.g., due to a gate electric field, regardless of time-reversal symme-try. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 158 | Ab initio spin dynamics and spin-phonon relaxation in graphene multilayers | Habib, Adela; Xu, Junqing; Ping, Yuan; Sundararaman, Ravishankar | To this front, we present our investigations of spin dynamics and in particular spin-phonon relaxation fully from first-principles in single and bi-layer graphene in the presence of an external electric field and/or hBN substrate. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 159 | Enhancing Tunneling Current in CrX3 (X = Cl, I) Junctions using Transition Metal Dichalcogenides | Heath, Jonathan; Kuroda, Marcelo | Here we use first principles calculations within the density functional theory and Landauer’s formalism of ballistic transport to characterize 2H- MSe 2 ( M = Nb, Ta)/Cr X 3 ( X = Cl, I) based MTJs. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 160 | Orbital Hall insulating phase in transition metal dichalcogenide monolayers | Canonico, Luis; Cysne, Tarik; Molina-Sanchez, Alejandro; Muniz, Roberto; Rappoport, Tatiana | We showed that the 2H transition metal dichalcogenide (TMD) monolayers are orbital-Hall insulators [1]. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 161 | Valley-controlled transport in graphene/WSe2 heterostructures under an off-resonant polarized light | Zubair, Muhammad; Vasilopoulos, Panagiotis; Tahir, Muhammad | We investigate the electronic dispersion and transport properties of graphene/WSe 2 heterostructures in the presence of a proximity-induced spin-orbit coupling λ v, sublattice potential Δ, and an off-resonant circularly polarized light of frequency Ω and effective energy term Δ Ω. | Session 13: 2D Spintronics, Valleytronics, and Orbital Hall Effect |
| 162 | Different MXenes but the same surface | Ibragimova, Rina; Rinke, Patrick; Komsa, Hannu-Pekka | We consider the most popular MXene systems such as Ti 2C, Ti 3C 2, Ti 2N, Ti 4N 3, Nb 2C, and Nb 4C 3. | Session 14: Adsorption and Dopants in 2D Materials |
| 163 | Interaction Energies of Helium Atoms Adsorbed on Graphene | Lauricella, Ethan; Kotov, Valeri; Del Maestro, Adrian; Vanegas, Juan | We use density functional theory (DFT) calculations to characterize the interaction energy of helium atoms adsorbed on a graphene substrate. | Session 14: Adsorption and Dopants in 2D Materials |
| 164 | Nanoporous 2D Materials Built from Organic Molecules and their Application in Gas Separation | Moses, Isaiah; Barone, Veronica | In the present work, a number of organic molecules − benzene, borazine, pyridine, 1,3-diazine, 1,3,5-triazine, phosphinine and arsinine − have been used to build nanoporous atomically thin 2D materials [1]. | Session 14: Adsorption and Dopants in 2D Materials |
| 165 | Scanning tunneling microscopy and electronic transport of gold-decorated graphene devices | Riffle, Jake; Arias, Steven; Hollen, Shawna | Using a low temperature scanning tunneling microscope (STM) on graphene field effect transistors, we present simultaneous STM and electronic transport measurements of graphene devices decorated with gold adatoms. | Session 14: Adsorption and Dopants in 2D Materials |
| 166 | Disordered hyperuniform networks and their application in atomic-scale low-dimensional materials | Chen, Duyu; Zheng, Yu; Liu, Lei; Zhang, Ge; Chen, Mohan; Jiao, Yang; Zhuang, Houlong | In this work we present a series of research centered around a new concept called "disordered hyperuniform quantum materials", i.e., disordered hyperuniform atomic-scale low-dimensional materials where quantum effects are significant. | Session 14: Adsorption and Dopants in 2D Materials |
| 167 | Spectroscopic Characterization and Molecular Dynamics Simulation of Pristine and Functionalized Graphene nanoplatelets (GnPs) | Farinre, Olasunbo; Chowdhury, Sugata; Misra, Prabhakar | We have used Raman, SEM, FTIR and XRD techniques for structural and spectroscopic characterization of pristine and functionalized GnPs (with carboxyl). | Session 14: Adsorption and Dopants in 2D Materials |
| 168 | Phase stability and Raman/IR signatures of Ni-doped MoS2 from DFT studies | Guerrero, Enrique; Karkee, Rijan; Strubbe, David | We use density functional theory calculations to determine the structure, mechanical properties, electronic properties, and formation energies of bulk Ni-doped MoS 2 while varying the doping concentration. | Session 14: Adsorption and Dopants in 2D Materials |
| 169 | Structural studies of Ni-doped MoS2 monolayers and polytypes using density functional theory | Karkee, Rijan; Guerrero, Enrique; Strubbe, David | We study the structure and properties of Ni-doped MoS 2 in the 1H and 1T monolayer and 2H and 3R bulk polytypes, using density functional theory. | Session 14: Adsorption and Dopants in 2D Materials |
| 170 | The local quantum cluster typical medium approach for disordered systems. | Moilanen, Aric; Tam, Ka-Ming; Mondal, Wasim; Wang, Yang; Eisenbach, Markus; Chioncel, Liviu; Dobrosavljevic, Vladimir; Terletska, Hanna | We performed a careful systematic analysis of the new local quantum cluster ansatz for both the box and binary disorder distributions in the three-dimensional Anderson model. | Session 14: Adsorption and Dopants in 2D Materials |
| 171 | Revealing the strong coupling of atomic motion to interlayer excitons through photocurrent imaging at room temperature. | Arp, Trevor; Barati, Fatemeh; Su, Shanshan; Lake, Roger; Song, Justin; Rudner, Mark; Aji, Vivek; Gabor, Nathaniel | Surprisingly, we show that a heterostructure composed of stacked layers exhibits interlayer excitons that are strongly coupled to atomic vibrational motion. | Session 14: Adsorption and Dopants in 2D Materials |
| 172 | Exciton and trion photoluminescence evolution in 2D MoS2 treated with controlled thermal annealing | Mastrippolito, Dario; Palleschi, Stefano; D’Olimpio, Gianluca; Politano, Antonio; Nardone, Michele; Benassi, Paola; Ottaviano, Luca | MoS 2, isolated into the monolayer phase, is the subject of intense research works due to its rich physics and unique excitonic properties. | Session 14: Adsorption and Dopants in 2D Materials |
| 173 | Studying magnetic and defect properties of two-dimensional NiI2 layers | Wang, Luqing; Zhou, Qunfei; Lebedev, Dmitry; Hersam, Mark; Darancet, Pierre; Chan, Maria | In this work, we perform density functional theory (DFT) calculations to investigate the magnetic properties and defect effects of two-dimensional NiI 2 layers. | Session 14: Adsorption and Dopants in 2D Materials |
| 174 | Methane Adsorption on MoS2 Surfaces | Gallaba, Dinuka; Russell, Brice; Walber, Aaron; Jayasekera, Thushari; Migone, Aldo; Talapatra, Saikat | Here, we will present our combined investigation of volumetric adsorption measurement as well as Density Functional Theory (DFT) calculation results of adsorption of Methane on MoS 2 surfaces. | Session 14: Adsorption and Dopants in 2D Materials |
| 175 | Electronic, vibronic, and magnetic properties of a carbon radical anion in 2D WS2 | Cochrane, Katherine; Lee, Jun-Ho; Kastl, Christoph; Haber, Jonah; Zhang, Tianyi; Kozhakhmetov, Azimkhan; Robinson, Joshua; Terrones, Mauricio; Repp, Jascha; Neaton, Jeffrey; Weber-Bargioni, Alexander; Schuler, Bruno | Here we use scanning tunneling microscopy and spectroscopy (STM/S) and CO functionalized tip atomic force microscopy (AFM) in combination with ab initio calculations to characterize a carbon point defect in WS 2. | Session 14: Adsorption and Dopants in 2D Materials |
| 176 | A first-principles study of graphene sheets with metal dimer defects | Bhatt, Mahesh; Kim, Gunn | In this study, we used VASP to explore the electronic structure of the defective graphene systems. | Session 14: Adsorption and Dopants in 2D Materials |
| 177 | Novel Spin Torques in Antiferromagnetic FeRh | Gibbons, Jonathan; Dohi, Takaaki; Amin, Vivek; Xue, Fei; Arava, Hanu; Saglam, Hilal; Liu, Yuzi; Pearson, John; Petford-Long, Amanda; Haney, Paul; Stiles, Mark; Fukami, Shunsuke; Hoffmann, Axel | Novel Spin Torques in Antiferromagnetic FeRh | Session 15: Antiferromagnetic Spintronics |
| 178 | Staggered spin-orbit torques in antiferromagnets | Xue, Fei; Haney, Paul | Spin-orbit torques in a heterostructure composed of heavy metals and ferromagnets have been widely studied, with the aim of efficient electrical switching of the magnetization. | Session 15: Antiferromagnetic Spintronics |
| 179 | Nuclear spin Seebeck effect in antiferromagnets | Reitz, Derek; Tserkovnyak, Yaroslav | Nuclear spin Seebeck effect in antiferromagnets | Session 15: Antiferromagnetic Spintronics |
| 180 | Temperature dependence of the anisotropic magnetoresistance of the metallic antiferromagnet Fe2As | Wu, Junyi; Karigerasi, Manohar; Shoemaker, Daniel; Lorenz, Virginia; Cahill, David | We study AMR of single crystals of AF Fe 2As from T=5 K to above the Néel temperature, T N ∼ 353 K. With an applied magnetic field B rotating in the (001) plane, we observe a peak-to-peak AMR change of 1.3% for B>1 T at T=5 K, one order of magnitude larger than in CuMnAs, a widely studied candidate for AF spintronics. | Session 15: Antiferromagnetic Spintronics |
| 181 | Quantum spin torque driven transmutation of antiferromagnetic Mott insulator | Petrovic, Marko; Mondal, Priyanka; Feiguin, Adrian; Nikolic, Branislav | Here, we use the time-dependent density matrix renormalization group approach to predict how the injection of spin current into a normal metal coupled to AFMI induces a nonzero expectation value of AFMI localized spins. | Session 15: Antiferromagnetic Spintronics |
| 182 | Exceptional Point Location Dependence on Dipolar Interactions in Synthetic Antiferromagnets | Jeffrey, Teresa; Zhang, Wei; Sklenar, Joseph | In this work, we calculate EPs in S-AFMs using micromagnetic simulations [2]. | Session 15: Antiferromagnetic Spintronics |
| 183 | Neuromorphic Memory Rings based on Artificial Antiferromagnetic Neurons | Bradley, Hannah; Tyberkevych, Vasyl | Here we investigate the dynamical behavior of neuromorphic memory rings – periodic pulse generators formed by several AFM neurons coupled in a ring structure. | Session 15: Antiferromagnetic Spintronics |
| 184 | Spontaneous Hall and Nernst effects in antiferromagnets | Reichlova, Helena; Janda, Tomas; Markou, Anastasios; Kriegner, Dominik; Schlitz, Richard; Lopez Seeger, Rafael; Kounta, Ismaila; Zelezny, Jakub; Nemec, Petr; Schmoranzerova, Eva; Badura, Antonin; Thomas, Andy; Felser, Claudia; Baltz, Vincent; Michez, Lisa; Sinova, Jairo; Jungwirth, Thomas; Smejkal, Libor; Wunderlich, Joerg; Goennenwein, Sebastian | We demonstrate that the local magneto-thermal response can be employed for a spatially resolved visualization of the magnetic properties of the antiferromagnet [1]. | Session 15: Antiferromagnetic Spintronics |
| 185 | Spin-torque driven self-oscillations in non-collinear coplanar antiferromagnets | Shukla, Ankit; Rakheja, Shaloo | In this work, we use a combination of micromagnetics and an effective pendulum equation to model the oscillation dynamics in chiral systems like Mn3Ir and Mn3Sn. | Session 15: Antiferromagnetic Spintronics |
| 186 | Spin-torque switching of the noncollinear antiferromagnetic order in antiperovskites | Gurung, Gautam; Shao, Ding-Fu; Tsymbal, Evgeny | Here, we predict an electric control of the noncollinear AFM order in the antiperovskite materials by means of spin-transfer torque. | Session 15: Antiferromagnetic Spintronics |
| 187 | Spin superfluidity in noncollinear antiferromagnets | Li, Bo; Kovalev, Alexey | We extend the description of spin superfluidity to noncollinear antiferromagnets (nAFMs) and explore various realizations in exchange interaction dominated hexagonal antiferromagnets. | Session 15: Antiferromagnetic Spintronics |
| 188 | Probing the surface magnetism of antiferromagnets | Schuller, Ivan; Lapa, Pavel; Lee, Minhan; Roshchin, Igor; Belashchenko, Kirill | Using antiferromagnet-ferromagnet spin valves, we detected and studied uncompensated magnetization at the boundary of an antiferromagnetic FeF 2(110) layer at different temperatures and magnetic fields. | Session 15: Antiferromagnetic Spintronics |
| 189 | Observation of magnon-polarons in a uniaxial antiferromagnetic insulator Cr2O3 | Li, Junxue; Simensen, Haakon; Reitz, Derek; Sun, Qiyang; Yuan, Wei; Li, Chen; Tserkovnyak, Yaroslav; Brataas, Arne; Shi, Jing | Here we report an observation of antiferromagnetic (AFM) magnon-polarons in a uniaxial AFM insulator Cr 2O 3. | Session 15: Antiferromagnetic Spintronics |
| 190 | X-ray Magnetic Linear Dichroism Studies of Electrical Switching of Antiferromagnetic Order in α-Fe2O3 Epitaxial Films | Cogulu, Egecan; Statuto, Nahuel; Cheng, Yang; Yu, Sisheng; Yang, Fengyuan; Chopdekar, Rajesh; Ohldag, Hendrik; Kent, Andrew | In this study, we report direct observation of spin reorientation in response to current pulses in (0001) α-Fe 2O 3/Pt heterostructures. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 191 | Experimental evidence of the strain-enhanced magnetic anisotropy in antiferromagnet Cr2O3 thin films | Liu, Haoyu; Yuan, Wei; Li, Junxue; Ortiz, Victor; Shi, Jing | Here we perform spin Seeback effect (SSE) measurements on epitaxial Cr 2O 3 thin films grown on Al 2O 3 substrates to demonstrate the presence of the strain-enhanced magnetic anisotropy. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 192 | First-principles study on the new eightfold magnetic anisotropy in a two-dimensional oxide | Chen, Hanghui; Cui, Zhangzhang; Grutter, Alexander; Zhou, Hua; Cao, Hui; Dong, Yongqi; Gilbert, Dustin; Wang, Jingyuan; Liu, Yi-Sheng; Ma, Jiaji; Hu, Zhenpeng; Guo, Jinghua; Xia, Jing; Kirby, Brian; Shafer, Padraic; Arenholz, Elke; Zhai, Xiaofang; Lu, Yalin | Our work demonstrates that correlation effects can be exploited to substantially change spin-orbit interactions, stabilizing unprecedented properties in two-dimensional magnets and opening rich opportunities for low-power, multistate device applications. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 193 | Spatially resolving spin texture control and manipulation in ferroic heterostructures | Chopdekar, Rajesh | I will discuss the use of X-ray photoemission electron microscopy (PEEM) with both x-ray linear and circular dichroism to spatially and chemically resolve shape- and voltage-controlled ferroic order in heterostructures of AFM, ferroelectric(FE), and ferromagnetic (FM) layers including (La,Sr)FeO 3 3,4, and CoFe/(La,Bi)FeO 3 5. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 194 | Engineering Magnetic Interactions in Complex Oxide Heterostructures | Takamura, Yayoi; Lee, Michael; Lyu, Peifen; Chopdekar, Rajesh; Scholl, Andreas; Retterer, Scott | These studies demonstrate that complex oxide heterostructures provide a unique platform for engineering spin textures for future memory and spintronic device applications. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 195 | Emergent Ferromagnetism at the (111) LaNiO3/LaAlO3 Interface | Kane, Margaret; Vailionis, Arturas; Riddiford, Lauren; Mehta, Apurva; Grutter, Alexander; Balakrishnan, Purnima; N’Diaye, Alpha; Suzuki, Yuri | Recently, we have found that the unique strain state at the (111) LaNiO 3/LaAlO 3 interface stabilizes a ferromagnetic, insulating phase in LNO. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 196 | Site-specific spectroscopic measurement of spin and charge in (LuFeO3)m/(LuFe2O4)1 multiferroic superlattices | Fan, Shiyu | This is because macroscopic techniques characterize average responses rather than the role of individual iron centres. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 197 | Geometric influence on the Net Magnetic Moment in LaCoO3 thin films | Joshi, Toyanath; Belanger, David; Wen, Wen; Lederman, David | Here, we will present a common basis for these strikingly different magnetic behaviors under different strain conditions using x-ray diffraction and magnetization measurements on PLD grown LaCoO 3 thin films. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 198 | Topotactic Transformations in Cobaltite Thin Films | Chiu, I-Ting; Lee, Minhan; Cheng, Shaobo; Zhang, Zhen; Zhang, Shenli; Lapa, Pavel; Heki, Larry; Feng, Mingzhen; Shafer, Padraic; N’Diaye, Alpha; Mehta, Apurva; Schuller, Jon; Galli, Giulia; Ramanathan, Shriram; Zhu, Yimei; Schuller, Ivan; Takamura, Yayoi | In this work, a series of topotactic transformations between these perovskite-related phases has been observed in La 0.7Sr 0.3CoO 3- d thin films upon annealing under highly reducing conditions. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 199 | Octahedral continuity and emergent magnetism in confined SrRuO3 | Ali, Zeeshan; Saghayezhian, Mohammad; Shin, Donghan; Wang, Zhen; O’Hara, Andrew; Siwakoti, Prahald; Howe, David; Zhu, Yimei; Pantelides, Sokrates; Zhang, Jiandi | We report experimental and theoretical investigations of emergent properties of heterostructures with one- or two-unit cells of SrRuO 3 (SRO) between two materials, SrTiO 3 (STO, insulating, diamagnetic) or CaRuO 3 (CRO, metallic, paramagnetic). | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 200 | Magnetoelectric coupling and decoupling in multiferroic hexagonal YbFeO3 thin films | Li, Xin; Yun, Yu; Xu, Xiaoshan | In this work, we have studied the response of magnetization to ferroelectric switching in thin-film hexagonal YbFeO 3, a paradigmatic improper multiferroic. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 201 | Reversible hydrogen-ion control of the antiferromagnetic anisotropy in α-Fe2O3 | Jani, Hariom; Linghu, Jiajun; Hooda, Sonu; Chopdekar, Rajesh; LI, Changjian; Omar, Ganesh Ji; Prakash, Saurav; Yonghua, Du; yang, Ping; Banas, Agnieszka; Banas, Krzysztof; Ghosh, Siddhartha; Ojha, Sunil; Umapathy, G. R.; Kanjilal, Dinakar; Ariando, Ariando; Pennycook, Stephen; Arenholz, Elke; Radaelli, Paolo G.; Coey, J M; Feng, Yuan; Venkatesan, Thirumalai | Here we demonstrate a novel proof-of-principle ionic approach to drive a 90° spin-reorientation reversibly in the earth-abundant antiferromagnetic insulator α-Fe 2O 3 (hematite) – now an emerging spintronic material that hosts exotic topological antiferromagnetic spin-textures and long magnon-diffusion lengths. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 202 | Exploring the interplay between electronic doping, magnetism, and Ni diffusion in NiO from first principles. | Waters, Michael; Rondinelli, James | Our work highlights the complexity of diffusion in even structural simply but strongly correlated oxides with practical recommendations for corrosion resistance that may be transferable to diffusion-mediated redox processes in energy storage materials. | Session 16: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |
| 203 | Imaging skyrmions in polycrystalline FeGe thin films | Bagues Salguero, Nuria; Selcu, Camelia; Wang, Binbin; Liu, Tao; Repicky, Jacob; Cheng, Shuyu; Boona, Stephen; Gupta, Jay; Randeria, Mohit; Pelekhov, Denis; McComb, David; Kawakami, Roland | Lorentz Transmission Electron Microscopy (LTEM) is a well-established technique for imaging magnetic textures like skyrmions, but this approach is challenging to apply to samples in which contrast comes from features besides the magnetic texture, such as grain boundaries in polycrystalline materials, especially if the grains and skyrmions are similar in size. | Session 17: Bulk Chiral Magnets |
| 204 | Entropic signatures of the skyrmion lattice phase in MnSi1-xAlx and Fe1-yCoySi. | Dhital, Chetan; DiTusa, John | We compare MnSi and Fe 1-yCo ySi based on the change in magnetic entropy during conical to magnetic skyrmion lattice transition. | Session 17: Bulk Chiral Magnets |
| 205 | Local structural distortions and magnetism in lacunar spinel compounds | Zuo, Julia; Schueller, Emily; Seshadri, Ram; Wilson, Stephen | We present results of local structural characterization on lacunar spinels in connection to their magnetic properties. | Session 17: Bulk Chiral Magnets |
| 206 | Structural and magnetic studies of the skyrmionic materials GaV4S8-ySey | Holt, Samuel; Štefančič, Aleš; Ritter, Clemens; Gutmann, Matthias; Lees, Martin; Balakrishnan, Geetha | We present detailed structural and magnetic property investigations using X-ray and neutron diffraction techniques, and both ac and dc magnetic susceptibility measurements across the entire series of materials [3,4]. | Session 17: Bulk Chiral Magnets |
| 207 | Topological Hall effect and the magnetic states of Nowotney chimney ladder compound Cr11Ge19 | Li, Yu; Gui, Xin; Khan, Mojammel Alam; Young, David; DiTusa, John; Xie, Weiwei | We have investigated the magnetic and charge transport properties of single crystals of Nowotney Chimney Ladder compound Cr11Ge19 and mapped out a comprehensive phase diagram reflecting the complicated interplay between the Dzyaloshinskii-Moriya (DM) interaction, the dipolar interaction, and the magnetic anisotropy. | Session 17: Bulk Chiral Magnets |
| 208 | Reciprocal-space structure of neutron scattering from Stoner excitations in MnSi | Jin, Zhendong; Li, Yangmu; Hu, Biaoyan; Liu, Yiran; Iida, Kazuki; Kamazawa, Kazuya; Stone, Matthew; Kolesnikov, Alexander; Abernathy, Douglas; Zhang, Xiangyu; Chen, Haiyang; Wang, Yandong; Zaliznyak, Igor; Tranquada, John; Li, Yuan | Here we present a systematic inelastic neutron scattering study of the prototypical itinerant magnet MnSi, along with first-principles and model-calculational analyses. | Session 17: Bulk Chiral Magnets |
| 209 | Magnetic Excitations of the Hybrid Multiferroic (ND4)2[FeCl5(D2O)] | Bai, Xiaojian; Fishman, Randy; Sala, Gabriele; Pajerowski, Daniel; Garlea, Vasile; Hong, Tao; Lee, Minseong; Fernandez-Baca, Jaime; Cao, Huibo; Tian, Wei | Our detailed data analysis using linear spin wave theory reveals that the spin dynamics of both multiferroic phases can be well-described by a Heisenberg Hamiltonian with an easy-plane anisotropy. | Session 17: Bulk Chiral Magnets |
| 210 | Single crystal studies on the newly discovered multiferroic LiFe(WO4)2 | Biesenkamp, Sebastian; Gorkov, Dmitry; Brüning, Daniel; Bertin, Alexandre; Fröhlich, Tobias; Fabreges, Xavier; Goukassov, Arsen; Meven, Martin; Becker, Petra; Bohatý, Ladislav; Lorenz, Thomas; Braden, Markus | Here we report on our single crystal studies on LiFe(WO 4) 2 and the respective nuclear and magnetic structure determination. | Session 17: Bulk Chiral Magnets |
| 211 | Strong influence of magneto-dipole interactions on size and form of antiskyrmions and skyrmions | Parkin, Stuart | Strong influence of magneto-dipole interactions on size and form of antiskyrmions and skyrmions | Session 17: Bulk Chiral Magnets |
| 212 | Low-energy magnons in the chiral ferrimagnet Cu2OSeO3: A coarse-grained approach | Luo, Yi; Marcus, Guy; Trump, Benjamin; Kindervater, Jonas; Stone, Matthew; Rodriguez-Rivera, Jose; Qiu, Yiming; McQueen, Tyrel; Tchernyshyov, Oleg; Broholm, Collin | We report a comprehensive neutron scattering study of low energy magnetic excitations in the breathing pyrochlore helimagnetic Cu2OSeO3. | Session 17: Bulk Chiral Magnets |
| 213 | Stability of skyrmions in Te-doped Cu2OSeO3 | Ulrich, Clemens; Sauceda Flores, Jorge; Rov, Rosanna; Pervez, Firoz; Spasovski, Martin; Vella, J.; Gilbert, Elliot; Yick, Samuel; Seidel, Jan; Soehnel, Tilo | Stability of skyrmions in Te-doped Cu2OSeO3 | Session 17: Bulk Chiral Magnets |
| 214 | Multiferroic Crankshaft in GdMn2O5 | Ponet, Louis; Artyukhin, Sergey; Cheong, Sang-Wook; Pimenov, Andrei | We show that the application and subsequent removal of magnetic field along a particular “magic” angle reverses the electric polarization of the multiferroic GdMn 2O 5, induced by an antiferromagnetic spin ordering. | Session 17: Bulk Chiral Magnets |
| 215 | Structural properties of new chiral-polar magnets | Yang, Junjie; Obeysekera, Dimuthu; Gao, Yunpeng | In this talk, we will discuss our recent neutron scattering results of Mn or Co-substituted Ni 3TeO 6. | Session 17: Bulk Chiral Magnets |
| 216 | Non-Kramers doublet ground state of the triangular-lattice spin-liquid candidate TbInO3 | Ye, Mai; Xu, Xianghan; Wang, Xiangyue; Kim, Jaewook; Cheong, Sang-Wook; Blumberg, Girsh | In particular, we demonstrate that the Tb ions have a non-Kramers doublet ground state, and these doublets from a triangular magnetic lattice. | Session 18: Bulk Complex Oxides: Experiments |
| 217 | Partial melting of the charge order in the mixed-valent homometallic ludwigite Co22+Co3+BO5 | Galdino, Carlos; Medrano, Cynthia; Freitas, Daniele; Azevedo, Gustavo; Pinheiro, Carlos; Continentino, Mucio; Granado, Eduardo | Partial melting of the charge order in the mixed-valent homometallic ludwigite Co22+Co3+BO5 | Session 18: Bulk Complex Oxides: Experiments |
| 218 | Magnetic properties and magnetic structure of the frustrated quasi-one-dimensional antiferromagnet SrCuTe2O6 | Saeaun, Pakornsak; Zhao, Yang; Piyawongwatthana, Pharit; Sato, Taku; Chou, Fangchang; Avdeev, Maxim; Gitgeatpong, Ganatee; Matan, kittiwit | We will present results of magnetization measurements and neutron diffraction measurements to investigate a magnetic structure of the frustrated quasi-one-dimensional antiferromagnet SrCuTe 2O 6. | Session 18: Bulk Complex Oxides: Experiments |
| 219 | Giant and highly anisotropic magnetocaloric effects in single crystals of disordered-perovskite RCr0.5Fe0.5O3 (R= Gd, Er) | Shin, Hyunjun; Kim, Jinseok; Kim, Jonghyuk; Oh, Donggun; Lee, Nara; Choi, Youngjai | We have synthesized disordered-pervoskite RCr 0.5Fe 0.5O 3 (R=Gd, Er) single crystals and investigated the influences of magnetic anisotropy and additional ordering of rare-earth moments on the cryogenic magnetocaloric properties. | Session 18: Bulk Complex Oxides: Experiments |
| 220 | The Origin of Ising Magnetism in Ca3O2O6 Unveiled by Orbital Imaging | Leedahl, Brett; Sundermann, Martin; Amorese, Andrea; Severing, Andrea; Gretarsson, Hlynur; Zhang, Lunyong; Komarek, Alexander; Maignan, Antoine; Haverkort, Maurits; Tjeng, Liu | To resolve the underlying local electronic configuration of the Co ions in this material we applied s-core-level non-resonant inelastic x-ray scattering ( s-NIXS), a new technique that is capable of imaging the shape of the 3 d orbitals in real space. | Session 18: Bulk Complex Oxides: Experiments |
| 221 | A novel low temperature dynamic correlated paramagnet on a randomly diluted lattice | Hossain, Akmal; Kundu, S.; Sivakumar, Pranava; Das, Ranjan; Baenitz, M.; Baker, Peter; Orain, Jean-Christophe; Joshi, D. C.; Mathieu, Roland; Mahadevan, Priya; Pujari, Sumiran; Bhattacharjee, Subhro; Mahajan, Avinash; Das Sarma, Dipankar | Combining the two approaches, we explore a frustrated triangular lattice in presence of an extensive disorder such that the possibility of both spin liquid and spin glass states exist. | Session 18: Bulk Complex Oxides: Experiments |
| 222 | Magnetic Structure Characterization of Spinel Type High Entropy Oxide (MnFeCrCoNi)3O4 | Johnstone, Graham; Hallas, Alannah | Here we presented a detailed structural and magnetic characterization of the spinel (MnFeCrCoNi) 3O 4 with the goal of elucidating the relationship between magnetism and chemical disorder. | Session 18: Bulk Complex Oxides: Experiments |
| 223 | Phase transition and magnetism in Fe-P-O-H based synthetic mineral | Gutmann, Matthias; Poienar, Maria; Stenning, Gavin; Paulmann, Carsten; Tolkiehn, Martin; Svemir, Rudic; Manuel, Pascal; Orlandi, Fabio; Petricek, Vaclav; Pascut, Gheorghe | Phase transition and magnetism in Fe-P-O-H based synthetic mineral | Session 18: Bulk Complex Oxides: Experiments |
| 224 | Role of Oxygen Vacancies in transposing the Electronic Properties of a Nonmagnetic Band Insulator KTaO3 | Gogoi, Sanat; Ojha, Shashank; Patidar, Manju; PATEL, RANJAN; Mandal, Prithwijit; Kumar, Siddharth; Venkatesh, Radhakrishnan; Ganesan, Vedachalaiyer; Middey, Srimanta; Jain, Manish | Role of Oxygen Vacancies in transposing the Electronic Properties of a Nonmagnetic Band Insulator KTaO3 | Session 18: Bulk Complex Oxides: Experiments |
| 225 | Structural and magnetic phases of rare-earth disilicates, R2Si2O7 | Ciomaga Hatnean, Monica; Petrenko, Oleg; Lees, Martin; Balakrishnan, Geetha | Previous studies show that Er 2Si 2O 7 orders antiferromagnetically below T N = 1.9 K, as well as exhibiting a highly anisotropic magnetic behavior, however, the magnetic ground state of this compound is not yet established. | Session 18: Bulk Complex Oxides: Experiments |
| 226 | magnetic structures and excitations in the series of A2PrO3 (A: alkali metals) | tunggiya, mergen; Plumb, Kemp | We study magnetic structures and excitations in the series of A2PrO3 (A: alkali metals) by performing neutron scattering experiments. | Session 18: Bulk Complex Oxides: Experiments |
| 227 | Neutron scattering evidence of spin-liquid behavior in spinel compound CuGa2O4 | Xu, Zhijun; Sapkota, Aashish; Xu, Guangyong; Qiu, Yimin; Stone, Matthew; Gu, Genda; Tranquada, John | We report neutron scattering measurements on a single crystal of CuGa2O4 sample. | Session 18: Bulk Complex Oxides: Experiments |
| 228 | Modification in the local atomic spin configuration drives an insulator to metallic phase transition in disordered double perovskites: the case of Nd2CoFeO6 | Sabino, Fernando; S. de Oliveira, Leonardo; Z. Florio, Daniel; Janotti, Anderson; A. Souza, José; Dalpian, Gustavo | To model the complex structural and magnetic state of this DP, we used a supercell with 80 atoms and the quasi-random structure method to distribute the atoms and the magnetic moment of Co/Fe. | Session 18: Bulk Complex Oxides: Experiments |
| 229 | Highly nonlinear magnetoelectric effect in antiferromagnetic Co4Ta2O9 single crystals | Lee, Nara; Oh, Donggun; Choi, Sungkyun; Moon, Jae; Kim, Jong Hyuk; Shin, Hyunjun; Son, Kwanghyo; Nuss, Jürgen; Kiryukhin, Valery; Choi, Youngjai | We observe a highly nonlinear magnetoelectric effect on single crystals of Co 4Ta 2O 9 (CTO), distinctive from the linear behavior in the isostructural Co 4Nb 2O 9. | Session 18: Bulk Complex Oxides: Experiments |
| 230 | Noncollinear antiferromagnetic order in the buckled honeycomb lattice of magnetoelectric Co4Ta2O9 determined by single-crystal neutron diffraction | Choi, Sungkyun; Oh, Donggun; Gutmann, Matthias; Pan, Shangke; Kim, Gideok; Son, Kwanghyo; Kim, Jae Wook; Lee, Nara; Cheong, Sang-Wook; Choi, Youngjai; Kiryukhin, Valery | Within experimental accuracy, we propose the magnetic moments lying in the ab-plane as a minimal model. | Session 18: Bulk Complex Oxides: Experiments |
| 231 | Extreme tensile strain states in magnetic oxide membranes | Hong, Seung Sae | This highly-tunable strained membrane approach provides a broad opportunity to design and manipulate correlated electron states. | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 232 | Voltage Control of Magnetism Enabled by Resistive Switching | Salev, Pavel; Volvach, Iana; Sasaki, Dayne; Fratino, Lorenzo; Berkoun, Rani; Lapa, Pavel; del Valle, Javier; Kalcheim, Yoav; Rozenberg, Marcelo; Takamura, Yayoi; Lomakin, Vitaliy; Schuller, Ivan | Our work shows that employing resistive switching is a viable strategy to achieve voltage-controlled magnetism. | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 233 | Doping- and Strain-Dependent Electrochemical Control of Magnetism in Ion-Gel-Gated Epitaxial La1-xSrxCoO3-δ Films | CHATURVEDI, VIPUL; Postiglione, William; Yu, Biqiong; Tabis, Wojciech; Hameed, Sajna; Biniskos, Nikolaos; Zhou, Hua; Zhang, Zhan; Greven, Martin; Leighton, Chris | In this work, we provide the first complete doping- and strain-dependent study of the ion-gel-gating-induced P to BM transition over the entire La 1-xSr xCoO 3-δ phase diagram, via transport, magnetometry, and operando synchrotron X-ray diffraction. | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 234 | Giant anisotropic magnetoresistance in oxygen-vacancy-ordered epitaxial La0.5Sr0.5CoO3-δ films | Walter, Jeff; Bose, Shameek; Cabero, Mariona; Varela, Maria; Leighton, Chris | Here we show that V O-ordered epitaxial La 0.5Sr 0.5CoO 3-δ films exhibit not only strong magnetic anisotropy, but also a giant form of anisotropic magnetoresistance (AMR) [1]. | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 235 | Defect engineering of EuTiO3 epitaxial thin films | Shin, Dongwon; Kim, Inseo; Song, Sehwan; Seo, Yu-Seong; Hwang, Jungseek; Park, Sungkyun; Choi, Minseok; Choi, Woo Seok | Defect engineering of EuTiO3 epitaxial thin films | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 236 | Ionically-controlled phase separation in cobaltite heterostructures | Rippy, Geoffery; Trinh, Lacey; Kane, Alexander; Ionin, Aleksey; Lee, Michael; Chopdekar, Rajesh; Christiansen-Salameh, Joyce; Gilbert, Dustin; Grutter, Alexander; Murray, Peyton; Holt, Martin; Cai, Zhonghou; Liu, Kai; Takamura, Yayoi; Kukreja, Roopali | In this talk, I will focus on Gd/La 0.67Sr 0.33CoO 3 (LSCO) heterostructures due to the high oxygen ion conductivity, as well as the coupled magnetic and electronic properties of LSCO, which are strongly dependent on the oxygen stoichiometry. | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 237 | Redox-controlled tunneling electroresistance in NdNiO3/MoSi junctions | Humbert, Vincent; El Hage, Ralph; Krieger, Guillaume; Santamaria, Jacobo; Sander, Anke; Preziosi, Daniele; Villegas, Javier | We find that the studied NdNiO 3/MoSi junctions present large tunnel electroresistance (several orders of magnitude), and that, depending on the temperature, the lifetime of the resistance states can be largely tuned. | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 238 | Tunable electronic and magnetic properties in thin film of Eu1-xLaxTiO3 (0< x <1) | Shin, Hyungki; Liu, Chong; Li, Fengmiao; Sutarto, Ronny; Davidson, Bruce; Zou, Ke | We explore the electronic and magnetic transitions of strained thin film Eu 1-xLa xTiO 3 (0< x <1) grown by oxide molecular beam epitaxy (MBE). | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 239 | Thickness-dependent quantum transport of Weyl fermions in ultrahigh-quality SrRuO3 films | Kaneta-Takada, Shingo; Wakabayashi, Yuki; Krockenberger, Yoshiharu; Ohya, Shinobu; Tanaka, Masaaki; taniyasu, yoshitaka; Yamamoto, Hideki | Thickness-dependent quantum transport of Weyl fermions in ultrahigh-quality SrRuO3 films | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 240 | PLD growth of epitaxial SrRu1-xSnxO3 thin films: Electronic and magnetic phase diagram | Huon, Amanda; Fitzsimmons, Michael; Charlton, Timothy; Lee, Ho Nyung | Here, we present a systematic study on the isovalent substitution in the growth of epitaxial SrRu 1-xSn xO 3 (0 < x < 1) thin films by pulsed laser deposition. | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 241 | Quantum transport of spin polarized electrons in EuTiO3 films grown by gas source MBE | Takahashi, Kei; Maruhashi, Kazuki; Murata, Tomoki; Wang, Q. Y.; Ishizuka, Hiroaki; Bahramy, Mohammad; Shimizu, Sunao; Kurihara, Ryosuke; Miyake, Atsushi; Tokunaga, Masashi; Nagaosa, Naoto; Tokura, Yoshinori; Kawasaki, Masashi | Research on quantum transport in high electron mobility oxides started from such conventional semiconductors as ZnO and SrTiO 3 (STO). | Session 19: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |
| 242 | Systematic Study of the Hubbard Model in Finite Magnetic Field via Determinant Quantum Monte Carlo | Ding, Jixun; Wang, Wen; Schattner, Yoni; Moritz, Brian; Huang, Edwin; Devereaux, Thomas | We present thermodynamic, magnetic and transport properties of this model, including the local moment, compressibility, density of states, magnetoresistance, and hall conductivity, as a function of doping, temperature and Hubbard interaction strength. | Session 20: Complex Oxides: Theory and Computation |
| 243 | Spin-orbital entangled states in correlated molybdenum oxides | Jackeli, George | We theoretically explore how the spin-orbit coupling could give rise to unusual states of spin-orbital or spin-lattice degrees of freedom depending on the local d-electron counting and the lattice geometry. | Session 20: Complex Oxides: Theory and Computation |
| 244 | Ferromagnetic kinetic exchange interaction in magnetic insulators | Iwahara, Naoya; Huang, Zhishuo; Liu, Dan; Mansikkamäki, Akseli; Vieru, Veacheslav; Chibotaru, Liviu | In this work [1], we show that explicit consideration of magnetic and (leading) bridging orbitals, together with the electron transfer between the former, reveals a strong ferromagnetic kinetic exchange contribution. | Session 20: Complex Oxides: Theory and Computation |
| 245 | Ab initio prediction of quadruple perovskites with half-metallic ferrimagnetism and high Curie temperatures | wang, duo; Shaikh, Monirul; Ghosh, Saurabh; Sanyal, Biplab | Here we investigated a series of QPs using density functional theory and Monte Carlo simulations. | Session 20: Complex Oxides: Theory and Computation |
| 246 | Ab initio prediction of noncollinear, uniform magnetic structures | Huebsch, Marie-Therese; Nomoto, Takuya; Suzuki, Michi-To; Arita, Ryotaro | We present an efficient scheme [1] to circumvent these issues by a combination of the cluster multipole (CMP) theory to create an appropriate list of candidate magnetic configurations and SDFT. | Session 20: Complex Oxides: Theory and Computation |
| 247 | Symmetry breaking in density functional theory captures bulk peculiarities that were assumed to exclusively emerge from electron correlation | Wang, Zhi; Malyi, Oleksandr; Zhao, Xingang; Zunger, Alex | We show how the energy-lowering symmetry breaking effects in mean-field DFT capture mass enhancement [1] in a range of perovskites e.g. d-electron SrVO3, SrTiO3, BaTiO3, LaMnO3 as well as p-electron CsPbI3 and SrBiO3, and local distortions and nematicity in iron-based compound FeSe [2]. | Session 20: Complex Oxides: Theory and Computation |
| 248 | Electronic structure and magnetic properties of hexaferrites: An ab initio study | Bhandari, Churna; Paudyal, Durga | We study the electronic structure, magnetic properties, and magneto-structural transition in Sr/La hexaferrites using advanced density functional methods. | Session 20: Complex Oxides: Theory and Computation |
| 249 | False metals and real insulators | Malyi, Oleksandr; Zunger, Alex | We show that the intricate coupling of electronic, spin and lattice degrees of freedom afforded by symmetry broken mean-field theories such as DFT (rather than strong or dynamic correlation) correctly predicts the appropriate insulating or metallic state in a range of compounds. | Session 20: Complex Oxides: Theory and Computation |
| 250 | Phonon-induced antiferromagnetism in two dimensions | Cai, Xun; Li, Zixiang; Yao, Hong | Here, by employing numerically-exact sign-problem-free quantum Monte Carlo (QMC) simulations, we obtain convincing evidences that Su-Schrieffer-Heeger (SSH) phonons can induce Neel AF ordering on the square lattice for a wide range of phonon frequencies. | Session 20: Complex Oxides: Theory and Computation |
| 251 | Computational design of layered-oxide materials | Acharya, Shree Ram; Ferreira, Timothy; Sefat, Athena; Cooper, Valentino | We present the feasibility of creating layered ABO 2 structures from ABO 3 ( A=Ca, La, Sr, Li, Na, Nd, Pr, Y; B=Fe, Mn, Mo, V, Ni, Ru) perovskites. | Session 20: Complex Oxides: Theory and Computation |
| 252 | Nonlinear spin and orbital susceptibilities of a Mott insulator | Addison, Zachariah; Roy, Sayantan; Trivedi, Nandini | We investigate the coupling of electromagnetic fields to electrons on a lattice with strong on-site Hubbard interactions and calculate the spin and orbital nonlinear electric field susceptibilities. | Session 20: Complex Oxides: Theory and Computation |
| 253 | Feature Selection for Hybrid Interfaces: Predicting the Interface Dipole from Molecular Properties | Cartus, Johannes; Jeindl, Andreas; Hörmann, Lukas; Hofmann, Oliver T. | In this contribution we explain how data obtained through high throughput calculations and experiments can be utilized to find an explicit formula for important interface properties such as the interface dipole. | Session 21: Computational Design and Discovery of Novel Materials |
| 254 | Mesoscopic modeling of disordered morphologies of blends and block-copolymers for light-emitting diodes | Zhang, Jianrui; Kremer, Kurt; Michels, Jasper; Daoulas, Kostas | We choose as model systems blends and BCPs of poly(p-phenylene vinylene) (PPV) and polyacrylates. | Session 21: Computational Design and Discovery of Novel Materials |
| 255 | New Horizons for Materials Research | Draxl, Claudia; Scheffler, Matthias | I’ll discuss where we are on this road. | Session 21: Computational Design and Discovery of Novel Materials |
| 256 | Learning the electronic density of states in condensed matter | Ben Mahmoud, Chiheb; Anelli, Andrea; Csanyi, Gabor; Ceriotti, Michele | In this work, we present a machine-learning (ML) model to learn the DOS in different classes of materials, discuss the challenges of predicting it, provide insights on more complex systems and quantify finite-temperature effects. | Session 21: Computational Design and Discovery of Novel Materials |
| 257 | Computational investigation of new topological candidate showing multiple Dirac crossings near Fermi Energy | Steier, Joshua; Howard, Jack; Jerresand, Cornelia; Hettiarachchilage, Kalani; Haldolaarachchige, Neel | Utilizing first-principles methods, we predict a new topological candidate of structure type in the tetragonal p4/nmm space group (no.129) closely match with the existing ZrSiS ternary compound. | Session 21: Computational Design and Discovery of Novel Materials |
| 258 | Marshak Lectureship (2021): Tuning the morphology, charge and activity of nanocatalysts by support doping | Narasimhan, Shobhana | Using density functional theory calculations, we have shown that doping with an electron donor can switch the morphology of small deposited gold nanoparticles from upright or clumped-up shapes to wetting geometries, due to a charge transfer from the dopant atoms to the nanocatalyst. | Session 21: Computational Design and Discovery of Novel Materials |
| 259 | Developing Design Rules for Organic Mixed Ion-Electron Conducting Polymers with Coarse-Grained Molecular Dynamics | Khot, Aditi; Savoie, Brett | In this work, we develop general coarse-grained model which can effectively explore the slow dynamics and nanoscale features of these systems. | Session 21: Computational Design and Discovery of Novel Materials |
| 260 | Machine learning prediction of defect formation energies | Sharma, Vinit; Kumar, Pankaj; Dev, Pratibha; Pilania, Ghanshyam | Using elemental properties as features and random forest regression, we demonstrate a systematic approach to down select the important features, establishing a framework for accurate predictions of the defect formation energy. | Session 21: Computational Design and Discovery of Novel Materials |
| 261 | Discovery of Colloidal Assembly Pathways via Manifold Learning of Energy Landscapes | Parvez, Md Nishan; Zanjani, Mehdi | In this study, we establish a Manifold Learning-based approach to investigate the self-assembly process of colloidal building blocks by transforming the high-dimensional energy landscapes of colloidal particles into low-dimensional parameter spaces. | Session 21: Computational Design and Discovery of Novel Materials |
| 262 | Machine Learning Accelerated Discovery of Mixed Anion Materials | Shen, Jiahong; Park, Cheol; He, Jiangang; Wolverton, Christopher | We utilize a recently proposed improved crystal graph convolutional neural network (iCGCNN) model, and the Voronoi tessellation approach incorporated in the Materials-Agnostic Platform for Informatics and Exploration (MAGPIE). | Session 21: Computational Design and Discovery of Novel Materials |
| 263 | Simulation of drug-like molecules by computational protein-ligand docking for inhibiting the undesired dimerization of Interferon Regulatory Factor (IRF3) proteins | Ghiasi, Zahra; Sharma, Sumit | This article studies high throughput screening of drug-like molecules capable of binding to Interferon Regulatory Factor (IRF) proteins in order to inhibit dimerization of these proteins. | Session 21: Computational Design and Discovery of Novel Materials |
| 264 | Predicting Effective Solvents for Graphene Stabilization in Nonaqueous Dispersions | Caffrey, Nuala | We find that distinct solvation layers form around the nanosheet with molecular-level structural and orientational ordering. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 265 | First-principles study of doped graphene with single and double vacancies | Liu, Xiangyue; Wang, Weiqi; Pérez-Ríos, Jesús | In this work, we study single-atom doped graphene in single and double vacancies from a density functional theory approach. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 266 | Two-dimensional magnetic order in Cr-based transition metal chalcogenides | Phillips, Jan; Pardo, Victor | Two-dimensional magnetic order in Cr-based transition metal chalcogenides | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 267 | Machine Learning-Enabled Design of Point Defects in 2D Materials | Frey, Nathan; Akinwande, Deji; Jariwala, Deep; Shenoy, Vivek | Here, we develop an approach based on deep transfer learning, machine learning, and first-principles calculations to rapidly predict key properties of point defects. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 268 | Stability, Electronic, Magnetic and Piezoelectric Properties of Two Dimensional Transition Metal Silicates | Saritas, Kayahan; Doudin, Nassar; Altman, Eric I.; Ismail-Beigi, Sohrab | Using Density Functional Theory (DFT), we show that these compounds are stable under varying O$_2$ partial pressure and can be synthesized using a surface assisted method [1]. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 269 | Piecewise Hamiltonian construction of a metal (NbS2)/semiconductor(WSe2) two-dimensional (2D) hybrid heterojunction. | Kumari, Poonam; Sementa, Luca; Fortunelli, Alessandro | Here we propose a simple protocol to decompose a system into fragments and re-build the Hamiltonian of the complete system in a piece-wise manner in terms of Hamiltonians of the separate fragments. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 270 | Resonant tunneling and the transmission over a non-square barrier in α-T3 lattice | Weekes, Nicholas; Iurov, Andrii; Zhemchuzhna, Liubov; Gumbs, Godfrey; Huang, Danhong | We have derived the semiclassical WKB (Wentzel-Kramers-Brillouin) electronic states, and the corresponding wavefunction, for an arbitrary α-T 3 model based of a series expansion over the powers of the Planck constant of the sought wave function. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 271 | Designing a unique 2D/1D assembly for an efficient detection of the full IR spectrum | Maji, Tuhin; Karmakar, Debjani | We have investigated the optical performance of a series of 2D/1D lateral and vertical hetero-structures, consisting of the monolayers of Graphene or MoS 2 and nanowires of Te (TeNW). | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 272 | Air-Stable Monolayer Cu2Se Exhibits a Purely Thermal Structural Phase Transition | Song, Yang; Qian, Kai; Gao, Lei; Chen, Xiya; Zhang, Yu-Yang; Lin, Xiao; Du, Shixuan; Ouyang, Min; Pantelides, Sokrates; Gao, Hongjun | Here, we report a purely thermal structural phase transition in a new 2D material, monolayer Cu 2Se by using scanning tunneling microscopy, scanning transmission electron microscopy, and density functional theory (DFT) calculations. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 273 | A machine learning approach to predict the magnetic property of metal-doped graphene | Inclan, Eric; Lasseter, Jack; Zhang, Lizhi; Yoon, Mina | To aid the search for such predictive models, this research implements a machine-learning approach that couples a multi-objective genetic algorithm (MOGA) to the sure independence screening and sparsifying operator (SISSO). | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 274 | Computational design and phase prediction of transition metal dichalcogenides using machine learning techniques | Kumar, Pankaj; Sharma, Vinit; Dev, Pratibha | In this work, we used high throughput calculations in combination with machine learning methods to accelerate the hunt for newer TMDs for various applications. | Session 22: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |
| 275 | Toward Rational Discovery and Design of Metastable Materials | Stevanovic, Vladan | In this talk I will present our recent attempts to resolving some of the issues hindering rational discovery and design of functional metastable phases. | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 276 | Predicting the phase stability of high entropy oxides | Pitike, Krishna; Eisenbach, Markus; Bridges, Craig; Cooper, Valentino | We construct a nearest neighbor model (NNM) from enthalpies of end member and binary oxides – estimated through DFT calculations. | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 277 | Novel high-pressure phases in the Nb-S system | Lucrezi, Roman; Heil, Christoph | We explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using ab initio evolutionary crystal structure prediction. | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 278 | Effect of alloying and pressure in the structural transition of AsxP1-x system: A first principle study | Musa, Md Rajib khan; Tasnim, Kazi Jannatul; Rajapakse, Manthila; Jasinski, Jacek Bogdan; Sumanasekera, Gamini Udaya; Yu, Ming | To accomplish our goal, we thoroughly searched the large compositional space of AsxP1-x alloy to find the critical composition for such phase transition. | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 279 | High Throughput Discovery of Inorganic Compounds | Griesemer, Sean; Park, Cheol; Wolverton, Christopher | We discuss each ML model and describe the new compounds. | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 280 | Predicting the Synthesis and Synthesizability of Novel Computationally-Designed Materials | Sun, Wenhao | Predicting the Synthesis and Synthesizability of Novel Computationally-Designed Materials | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 281 | Modeling Atomic Layer Deposition of Alumina as an Ultra-thin Tunnel Barrier using Reactive Molecular Dynamics | Romine, Devon; Sakidja, Ridwan; Wu, Judy; Lu, Yuxuan | In this study, we utilized the reactive molecular dynamics (MD) to simulate the Atomic Layer Deposition (ALD) process to form an ultra-thin tunnel barrier made of alumina. | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 282 | Stability of atomic structures in the Al-Co-Cu quasicrystal phase | Huang, Yang; Widom, Michael; Mihalkovic, Marek | We perform replica-exchange Monte Carlo/molecular dynamics simulations that allow swapping between different chemical species in large crystalline approximants in order to discover optimal atomic configurations. | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 283 | Natural harmony by an irrational metric in hierarchic icosahedra | Bourdillon, Antony | Natural harmony by an irrational metric in hierarchic icosahedra | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 284 | Anisotropic dielectric function response of Ag-Au alloys evaluated via DFT | Carvalho, Hiago; Rebello, Mariama; Bezerra, Anibal | In this work, we calculate the band structure, the density of states, and the dielectric function (DF) of three Ag-Au alloys and their pure counterparts through the Density Functional Theory (DFT). | Session 23: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |
| 285 | Computational discovery of ultra-wide-band-gap semiconductors | Kioupakis, Emmanouil; Chae, Sieun; Mengle, Kelsey; Bushick, Kyle; Sanders, Nocona; Pant, Nick; Dagli, Sahil; Lee, Jihang; Heron, John | Our aim is to understand the factors that distinguish ultra-wide-band-gap (UWBG) semiconductors from insulators, and to discover new UWBG semiconducting materials that surpass the current state of the art. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 286 | Ab initio thermodynamics of transition metal oxides for thermochemical energy storage. | Wallace, Suzanne; van Roekeghem, Ambroise; Bochkarev, Anton; Carrasco, Javier; Shapeev, Alexander; Mingo, Natalio | We present an accurate prediction of the experimental hausmannite-spinel SG in the case of (Co xMn 1−x) 3O 4, using machine learning to extend an ab initio dataset of hundreds of structures, and including many different entropic contributions to the free energy. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 287 | Rational design of bismuth-based oxide double-perovskite semiconductors with large band-gap tunability | Thind, Arashdeep; Loitman, Charlie; ZHANG, ZHAOHAN; Hartman, Steven; Pilania, Ghanshyam; Mishra, Rohan | We have explored Bi-based oxide double perovskites as an alternative class of semiconducting materials. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 288 | Prospects for High Carrier Mobility in the Cubic Germanates | Rowberg, Andrew; Krishnaswamy, Karthik; Van de Walle, Chris | Here, we comprehensively examine the electronic structure properties of both materials using density functional theory calculations with an accurate hybrid functional. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 289 | Prediction of New Ferroelectric Clathrate and Polar Oxynitrides | Cohen, Ronald; Zhu, Li; Takenaka, Hiroyuki; Strobel, Timothy | We predict using DFT a new ferroelectric clathrate with composition ScB3C3, which exhibits high polarization density and low mass density (PRL 125, 127601, 2020). | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 290 | Accelerated search for novel ferroelectric materials | Frey, Ramon; Mansouri, Aria; Grosso, Bastien; Spaldin, Nicola | We report the development of a combined machine learning and high-throughput DFT framework to accelerate the search for novel ferroelectrics. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 291 | A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride | Walters, Lauren; Szymanski, Nathan; Puggioni, Danilo; Rondinelli, James | Using symmetry principles and electronic structure calculations we designed a novel metal-insulator transition (MIT) compound MoON [1]. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 292 | Quantifying the stability of the anion ordering in SrVO2H | Ochi, Masayuki; Kuroki, Kazuhiko | Our study gives an important clue for controlling the anion ordering in transition metal oxyhydrides. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 293 | Conductivity, elastic moduli and phase transitions in the Li10GeP2O12 solid-state electrolyte from first-principles molecular dynamics | Materzanini, Giuliana; Kahle, Leonid; Marcolongo, Aris; Marzari, Nicola | Aiming to find highly conductive candidates that have the appealing electrochemical properties of an oxide, we study here extensively LGPO, the oxide analogue of LGPS, one of the best conducting solid-state electrolytes. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 294 | Insight into the energetics and properties of oxyfluorides through anion ordering | Saballos, Richard; Rondinelli, James | We found 94% of the structures are non-centrosymmetric, which could possibly support interesting electronic phenomena. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 295 | The linear electro-optical effect in thin oxide films | Demkov, Alexander; Hamze, Ali; Li, Wente; Paoletta, Therese; Fredrickson, Kurt | In this talk we will discuss general design rules for developing strong Pockels materials inferred from first principles theory. | Session 24: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |
| 296 | S-shaped configurational magnetic states in square permalloy particles | Costanzi, Barry; Cho, Anthony; Dairaghi, Gregor; Weeden, Spencer; Palenova, Daria | We experimentally observe both U- and S-shaped zero-field magnetic configurations in single square permalloy dots, with a given dot’s configuration dependent on field history and temperature. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 297 | A new view on the origin of zero-bias anomalies of Co atoms atop noble metal surfaces | Bouaziz, Juba; Guimaraes, Filipe; Lounis, Samir | In this talk, we address systematically zero-bias anomalies detected by scanning tunneling spectroscopy on Co atoms deposited on Cu, Ag and Au(111) substrates, which remarkably are almost identical to those obtained from first-principles [1]. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 298 | Single-atom electron paramagnetic resonance in a scanning tunneling microscope driven by a radiofrequency antenna at 4 K | Kovarik, Stepan; Seifert, Tom; Juraschek, Dominik; Spaldin, Nicola; Stepanow, Sebastian; Gambardella, Pietro | Here, we present a coupling efficiency of the order of unity by using a radiofrequency (RF) antenna placed parallel to the STM tip [2]. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 299 | Longitudinal and transverse electron paramagnetic resonance in a scanning tunneling microscope | Seifert, Tom; Kovarik, Stepan; Juraschek, Dominik; Spaldin, Nicola; Gambardella, Pietro; Stepanow, Sebastian | Based on density functional theory and atomic-multiplet calculations, we reveal different driving mechanisms for single Fe and hydrogenated Ti atoms on the surface. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 300 | Control of Magnetism by Oxygen Adsorption in Magnetic Sponge Materials | Kato, Masaki; Udagawa, Masafumi; Matsuura, Hiroyasu; Tokushuku, Kunio; Ogata, Masao | In this contribution, we focus on the antiferromagnetic interaction between the adsorbed oxygen (O) molecules and TCNQ complex and construct an effective spin model with temperature-dependent magnetic interactions by integrating out the O degrees of freedom. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 301 | Controlled chemical vapor deposition of a molecular magnet, vanadium tetracyanoethylene | Bola, Jaspal; Liu, Haoliang; Stolley, Ryan; Popli, Henna; Malissa, Hans; Boehme, Christoph; Vardeny, Valy; Miller, Joel | We report the controlled chemical vapor deposition method of an organic-based magnet, vanadium tetracyanoethylene (V[TCNE] x, x≈2) [1,2]. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 302 | Structural and Magnetic Properties of Manganese Phthalocyanine Thin Films | Gredig, Thomas; Nguyen, Anh; Slavin, Stuart | Several 3d transition metal phthalocyanine thin films have been studied with the aim to tune their magnetic properties based on the metal-ion’s strong inter-chain interactions. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 303 | Perpendicular magnetic anisotropy in half-metallic thin-film Co2CrAl | Carlile, Ryan; Herran, Juliana; Poddar, Shashi; Montgomery, Eric; Kharel, Parashu; Shand, Paul; Lukashev, Pavel | Here, we employ first-principles calculations to study MCA in thin film full Heusler alloy Co 2CrAl. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 304 | Atomic-scale characterization of few-layer CrSe | Dreher, Paul; Wan, Wen; Ilyn, Max; Herrero-Martín, Javier; Gargiani, Pierluigi; Gobbi, Marco; Blanco-Canosa, Santiago; Ugeda, Miguel | Here we focus on non-layered CrSe in the NiAs-type structure, a material whose electronic and magnetic ground state in the thin-film regime remains controversial( 1– 3). | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 305 | Angle-resolved photoemission spectroscopy study of the electronic structure of Cr5Te8 | Chen, Xiaoyang; Song, Yuanhe; WANG, XIAOXIAO; Wang, Hongyuan; Xu, Haichao; Peng, Rui; Guo, Yanfeng; Feng, Donglai | Here we report angle-resolved photoemission spectroscopy study of the electronic structure of Cr 5Te 8. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 306 | Atomically-thin Cr2Te3 ferromagnet – a 2D half-metal | Bian, Mengying; Kamenskii, Aleksandr N. Kamenskii; Han, Mengjiao; Li, Wenjie; Wei, Sichen; Tian, xuezeng; Eason, David; Sun, Fan; he, keke; Hui, Haolei; Yao, Fei; Sabirianov, Renat; Bird, Jonathan; Yang, Chunlei; Miao, Jianwei; Lin, Junhao; Crooker, Scott; Hou, Yanglong; Zeng, Hao | In this work, the non-vdW 2D magnetic Cr 2Te 3 with a thickness down to one-unit-cell was synthesized by chemical vapor deposition. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 307 | Magnetic Anisotropy Engineered via Band Distortion in Two-dimensional Materials | YIN, LI; Parker, David | Here, through first-principles calculations, we report the connection between magnetic anisotropy and band structures in Γ-specialized In 2Se 3/Fe 3GeTe 2 heterostructure, where band distortion occurs in the surrounding of Γ point with a formed valley. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 308 | Robust ferromagnetism in wafer-scale monolayer and multilayer Fe3GeTe2 | Roemer, Ryan; Liu, Chong; Shin, Hyungki; Zou, Ke | We achieve, by molecular beam epitaxy, the synthesis of high-quality monolayer and multilayer FGT films. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 309 | Increased muon field at surface and substrate interface of a palladium thin film | Welker, Gesa; De Wit, Martin; Benschop, Tjerk; Mydosh, John; Prokscha, Thomas; Bossoni, Lucia | We performed depth-dependent low-energy muon spin spectroscopy (MuSR) studies on three undoped and iron-doped Pd 100 nm thin films. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 310 | Nanoparticles-decorated 2D transition metal dichalcogenides with room-temperature ferromagnetic response. | Kapuruge, Nalaka; Kalappattil, Vijaysankar; Nugera, Florence; Jimenez, Valery; Phan, Manh-Huong; Gutierrez, Humberto | In this work, we propose an alternative approach that consists in decorating 2D TMD materials with nanoparticles of manganese oxide. | Session 25: Controlling Magnetic States in Thin Films and on Surfaces |
| 311 | Phonon Hall Viscosity and Berry Phase in Magnetic Insulators | Ye, Mengxing; Balents, Leon | We present a systematic procedure to obtain the phonon Hall viscosity induced by phonon-magnon interaction in magnetic insulators under an external magnetic field. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 312 | Cavity Probes and Control of Antiferromagnetic Fluctuations in a Mott Insulator | Curtis, Jonathan; Grankin, Andrey; Poniatowski, Nicholas; Narang, Prineha; Galitski, Victor; Demler, Eugene | We present a mechanism for coupling the electromagnetic field of a THz cavity to the antiferromagnetic order in a simplified model of an undoped cuprate Mott insulator. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 313 | Ultrafast magnetic dynamics in insulating YBa2Cu3O6.1 revealed by time resolved two-magnon Raman scattering | Reznik, Dmitry; Yang, Jhih-An; Pellatz, Nick; Wang, Thomas; Nandkishore, Rahul | Here, we introduce time-resolved two-magnon Raman scattering as a real time probe of magnetic correlations especially well-suited for antiferromagnets. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 314 | Unveiling the Normal State of Cuprates with Charge and Spin Orders | Popovic, Dragana | Time permitting, this talk will describe the main results of the comprehensive series of experiments [1-4] performed using several complementary electrical transport techniques on underdoped La-214 cuprates in which charge and spin orders appear in the form of stripes near x~1/8 doping. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 315 | Super Van Hove singularities in cuprate high-Tc superconductors | Markiewicz, Robert; Singh, Bahadur; Lane, Christopher; Bansil, Arun | [1] Here we discuss the existence of high-order VHSs in the cuprate high- Tc superconductors and show how these VHSs are the result of the effective electronic dimensionality of the material being smaller than the dimensionality of the crystal lattice. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 316 | An ab initio Study of Oxygen Vacancies in Ba2CuO4-δ | Matzelle, Matthew; Lane, Christopher; He, Ruihua; Markiewicz, Robert; Bansil, Arun | Using state-of-the-art ab initio techniques, we systematically examine the energy landscape and electronic structure of oxygen vacancies in Ba 2CuO 4-δ. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 317 | A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics | Ma, Jiaji; Yang, Ruihan; Chen, Hanghui | We use first-principles methods to study doped strong ferroelectrics (taking BaTiO 3 as a prototype). | Session 26: Correlated Electrons in Cuprates and Titanates |
| 318 | The Pockels Response in Low-Temperature Rhombohedral BaTiO3 | Paoletta, Therese; Demkov, Alexander | In this talk, we report a first principles analysis built on density functional perturbation theory, exploring the origins of a strong Pockels response by examining the components that make up the ionic contribution to the electro-optic tensor. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 319 | First-principles and Group-theoretical Analysis of the Magnetic Order in the Rare Earth Titanates | Gautreau, Dominique; Wang, Zhentao; Fernandes, Rafael; Birol, Turan | We present a combined first-principles, group theoretical, and phenomenological analysis to elucidate the nature of the magnetic phases in strained (biaxial and uniaxial) and doped compounds. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 320 | Influence of structural distortions on the magnetic order of rare-earth titanates | Najev, Ana; Pelc, Damjan; Hameed, Sajna; Gautreau, Dominique; Joe, Joseph; Wang, Zhentao; Pozek, Miroslav; Birol, Turan; Fernandes, Rafael; Greven, Martin | We compare the results to ab initio calculations and discuss implications for the nature of the ground state and magnetic transitions in these systems. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 321 | The effect of electronically-induced lattice distortions on the structural distortions in layered lanthanum cuprates. | Keegan, Christopher; Senn, Mark; Bristowe, Nicholas; Mostofi, Arash | In this work we use density-functional theory calculations to understand the extent to which structural distortions arising from the Jahn-Teller effect induce a symmetry-breaking distortion in the Ba-doped system but not in the Sr-doped system. | Session 26: Correlated Electrons in Cuprates and Titanates |
| 322 | Emergent Behavior in Ni1+-Rich Layered Nickelates | Mitchell, John | We present an expanded phase diagram of the reduced, layered nickelates and suggest ways in which these materials might be made superconductors. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 323 | Intertwined Density Waves in a Metallic Nickelate | Zhang, Junjie; Phelan, Daniel; Zheng, Hong; Rosenkranz, Stephan; Osborn, Raymond; Botana, Antia; Qiu, Yiming; Krogstad, Matthew; Chen, Yu-sheng; Rodriguez-Rivera, Jose; Wang, Suyin; Norman, Michael; Mitchell, John | Here, we demonstrate that this transition results from an incommensurate density wave with both charge and magnetic character that lies closer in its behavior to the metallic density wave seen in chromium metal than the insulating stripes typically found in single-layer nickelates like La 2-xSr xNiO 4. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 324 | Low spin configuration and giant orbital polarization of Ni2+ in square planar environment | Mandal, Prithwijit; PATEL, RANJAN; Rout, Dibyata; Banerjee, Rajdeep; Bag, Rabindranath; karmakar, koushik; Narayan, Awadhesh; Freeland, John; Singh, Surjeet; Middey, Srimanta | To understand this, we have investigated the electronic and magnetic structure of Sr 2CuO 3 and Sr 2Cu 0.9Ni 0.1O 3. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 325 | Epitaxial strain on nickelate RNiO3 thin films (R = Nd1-xSrx, La1-xNdx) | Ponti, Gregorio; Tebo, Jonathan D.; Barajas, Alexander; Markert, John | We report x-ray diffraction and resistivity measurements on strained nickelate thin films. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 326 | Electronic-structural interplay in correlated materials with site- and orbital- selective Mott states: an embedded dynamical mean field theory perspective | Pascut, Gheorghe; Coulter, Jennifer; Chandra, Premala; Rabe, Karin; Haule, Kristjan | In this talk we will discuss about the predictive powers of the DFT+eDMFT for the electronic-structural interplay for novel electronic states of matter in the materials mentioned above, where (I) Mott and metallic orbitals coexist (orbital-selective Mott state), (II) Mott, metallic and semi-metallic orbitals coexist (site-orbital-selective Mott state) and (III) Mott and band orbitals coexist (site-orbital-selective Mott state). | Session 27: Correlated Electrons in Nickelates and Manganites |
| 327 | Unusual effects of magnetic dilution in the ferrimagnetic columnar ordered Sm2MnMnMn4–xTixO12 perovskites | Vibhakar, Anuradha; Khalyavin, Dmitry; Manuel, Pascal; Liu, Ran; Yamaura, Kazunari; Belik, Alexei; Johnson, Roger | We show that in all three compositions the Mn ions adopt a collinear ferrimagnetic structure below 27 K, 62 K and 34 K, respectively. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 328 | Understanding the metal-to-insulator transition in La1-xSrxCoO3−δ and its applications for neuromorphic computing | Zhang, Shenli; Galli, Giulia | We show that, contrary to accepted views, cooperative structural distortions instead of local bonding changes are responsible for the MIT, and we describe the subtle interdependence of structural and magnetic transitions. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 329 | Magnetism and Transport in Novel High-Pressure Phases of Iron-Oxides | Khanal, Ghanashyam; Vasiukov, Denis; Haule, Kristjan | We study a number of compounds from the homologous series (nFeO mFe$_2$O$_3$) using Density Functional Theory (DFT) + embedded Dynamical Mean-Field Theory (eDMFT) functional method to understand the electronic structure, magnetic and transport properties. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 330 | Properties of La0.7Ca0.3MnO3 under extreme tensile strength studied using Monte Carlo simulations | Sen, Cengiz; Dagotto, Elbio | Here we reproduce the results of the experiments using Monte Carlo simulations of the two-orbital double-exchange model including Jahn-Teller distortions, at hole density x=1/3. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 331 | CaMn2O4-d a possible multiferroic candidate, an annealing study | Gooch, Melissa; Wu, Hung-Cheng; Deng, Liangzi; Yang, Hung-Duen; Chu, Ching | CaMn2O4-d a possible multiferroic candidate, an annealing study | Session 27: Correlated Electrons in Nickelates and Manganites |
| 332 | Magnetic structure of perovskite-derived LaNiO3-δ nickelate with ordered oxygen vacancies | Shin, Yongjin; Rondinelli, James | We find square planar NiO 4 units formed by ordered oxygen vacancies are electronically and magnetically inactive, which along with changes in the NiO 6 connectivity, govern the phase transitions. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 333 | Ultrafast spin-nematic and ferroelectric phase transitions in a photo-induced charge and orbital ordered manganite | Rajpurohit, Sangeeta; Tan, Liang; Blöechl, P. E. | We propose a mechanism for the optical excitation of a non-collinear antiferromagnet leading selectively to new spin orders beyond a critical light-intensity. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 334 | The Role of Phonons and Defects in the Recently Discovered Non-Cubicity of SrVO3 | Berry, Tanya; Fry-Petit, Allyson; Sinha, Mekhola; Zhang, Qiang; Auffermann, Gudrun; McQueen, Tyrel; Rudin, Sven; Phelan, William | Motivated by reports of imaginary phonon modes in DFT calculations of cubic SrVO 3 and employing high quality neutron scattering data, we indeed find that the neutron diffraction and corresponding pair distribution function of SrVO 3 over a range of temperatures are better modeled to lower symmetry structures. | Session 27: Correlated Electrons in Nickelates and Manganites |
| 335 | James C. McGroddy Prize for New Materials (2020): Progress in high-temperature conventional superconductivity | Eremets, Mikhail | We will discuss different ways for further increase of Tc at high and ambient pressures. | Session 28: DMP 2020 Prize Session |
| 336 | Edward A. Bouchet Award: Following Bouchet: Service, Mentoring, and Surface State Transport in 3D Topological Insulators | Mason, Nadya | In particular, I will describe some measurements which demonstrate the unique properties of surface transport in the 3D TI Bi 2Se: TI-superconductor junctions where the supercurrent flows primarily through surface states, Aharonov-Bohm effects which demonstrate ballistic surface transport, Fraunhofer spectroscopy where an in-plane magnetic field leads to finite momentum shifts in Cooper pairs, and anisotropic magnetoresistance in TI magnetic structures showing tunable gapping of the surface state. | Session 28: DMP 2020 Prize Session |
| 337 | APS Medal for Exceptional Achievement in Research (2020): The Metal-Insulator Transition in Strongly Interacting Electron Systems in Two Dimensions* | Sarachik, Myriam | Here I will briefly summarize the current situation concerning this unresolved problem, and I will report exciting new experimental results that raise questions and open new doors for further research. | Session 28: DMP 2020 Prize Session |
| 338 | IUPAP Award Talk | Young, Andrea | In this talk I will describe recent experiments that explore the proliferation of orbital magnets in graphene based systems. | Session 28: DMP 2020 Prize Session |
| 339 | David Adler Lectureship Award in the Field of Materials Physics (2020): Epitaxial Oxides: From Basic Science to Application | Eom, Chang-Beom | Our goal is to create new materials and heterostructures with novel properties likely to advance basic science and future applications. | Session 28: DMP 2020 Prize Session |
| 340 | David Adler Lectureship Award in the Field of Materials Physics | Cava, Robert | I think that we will probably all agree that materials physics is a contentious field, and like everyone out there I have endured many an insult from anonymous referees whose goal seems to be to prove that they are smarter than I am, but if there are general messages that I’d like to pass on to younger scientists in this talk they are to look beyond the affronts of life to see how you can improve yourself, and to never give up. | Session 29: DMP 2021 Prize Session |
| 341 | James C. McGroddy Prize for New Materials (2021): A sixteen-barrel atomic launcher — homing in on new materials and novel physics | Bozovic, Ivan | Darrell Schlom and I joined, and despite widespread skepticism, soon we were growing films showing high-temperature superconductivity (HTS), and a little later, new “artificial” (metastable) HTS materials such as Bi 2Sr 2Ca n-1Cu nO 2n+2 with n = 4, 5,…,8,…, as well as atomically-precise heterostructures and superlattices. | Session 29: DMP 2021 Prize Session |
| 342 | James C. McGroddy Prize for New Materials (2021): Breaking the Rules to Unleash Novel Phenomena in Oxides | Schlom, Darrell | In this talk I will highlight a few examples from the past >30 years of oxide MBE demonstrating how the atomic-layer control made possible by this technique can be used to break synthesis rules and create metastable compounds and heterostructures with intreguing ground states. | Session 29: DMP 2021 Prize Session |
| 343 | James C. McGroddy Prize for New Materials (2021): Proximity induced superconductivity in topological surface states on bulk insulating topological insulators. | Eckstein, James | Using ARPES we have studied the free side of samples of some topological insulators on niobium substrates. | Session 29: DMP 2021 Prize Session |
| 344 | DMP Business Meeting (6:00pm-7:00pm) | Morrison, Terrance | DMP Business Meeting (6:00pm-7:00pm) | Session 30: DMP Business Meeting (6:00pm-7:00pm) |
| 345 | Combining STM, AFM, and Magnetotransport Measurements for In-Operando Studies of Quantum Materials | Stroscio, Joseph | In this talk I describe a multi-mode instrument achieving µeV tunneling resolution with in-operando measurement capabilities of scanning tunneling microscopy (STM), atomic force microscopy (AFM), and magnetotransport inside a dilution refrigerator operating at 10 mK. | Session 31: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 346 | Capturing In Operando Electronic Structure of Microscopic 2D Materials* | Rotenberg, Eli | In this talk, I will present recent results in which nanoARPES is applied to 2D materials and heterostructures at length scales below 200 nm. | Session 31: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 347 | Ultrafast Electron Calorimetry: Uncovering New Light-Induced Phases in Magnetic and 2D Materials | Murnane, Margaret | We have developed a powerful new method called ultrafast electron calorimetry that can uncover hidden phases in magnetic and charge density wave materials. | Session 31: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 348 | Harnessing Nitrogen Vacancy Centers in Diamond for Next-Generation Quantum Science and Technology | Du, Chunhui | In this talk, I will present our recent efforts in developing NV-based quantum sensing platform and technologies. | Session 31: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 349 | Honey, I Shrunk the Synchrotron: Electron Microscopy in Condensed Matter Physics | Idrobo, Juan | In this talk, I will present few examples of how we are utilizing the new MAC-STEMs to study the thermal, optical and electronic properties of materials. | Session 31: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 350 | Investigation of Stark shift and charge noise on a centrosymmetric diamond defect | De Santis, Lorenzo; Trusheim, Matthew; Chen, Kevin; Englund, Dirk | Here we investigate the effect of an external electric field on the optical transition of a single tin-vacancy (SnV) center in diamond. | Session 32: Defects in Diamond |
| 351 | Calculating the Hyperfine Tensors for Group IV Impurity-Vacancy Centers in Diamond: A Hybrid Density-Functional Theory Approach | Kuate Defo, Rodrick; Kaxiras, Efthimios; Richardson, Steven | We show in this work that when X V – color centers exhibit a Jahn-Teller distortion, the result is an anisotropic distribution of the hyperfine interaction strength among the neighboring 13C nuclei. | Session 32: Defects in Diamond |
| 352 | Nuclear Magnetic Resonance of Nano-scale Quantum Materials detected by Nitrogen Vacancy Ensembles in Diamond | Henshaw, Jacob; Kehayias, Pauli; Ziabari, Maziar; Lu, Tzu-Ming; Ivanov, Sergei; Bielejec, Edward; Lilly, Michael; Mounce, Andrew | Here, we present sensitivity optimization for near surface NV ensembles and considerations for target nuclear isotopes. | Session 32: Defects in Diamond |
| 353 | Engineering highly coherent shallow Nitrogen Vacancy centers with long coherence times for biosensing experiments | Rodgers, Lila; Nguyen, Suong; Sangtawesin, Sorawis; Meynell, Simon; Stacey, Alastair; Rovny, Jared; Yuan, Zhiyang; Fitzpatrick, Mattias; Hughes, Lillian; Gumann, Pat; Jaye, Cherno; Weiland, Conan; Thomsen, Lars; Cowie, Bruce; Jayich, Ania; Knowles, Robert; De Leon, Nathalie | To address these challenges, we built an ultra-high vacuum cluster tool that combines surface preparation and characterization with NV spin measurements. | Session 32: Defects in Diamond |
| 354 | Optically detected magnetic resonance in neutral silicon vacancy centers in diamond via bound exciton states | Zhang, Zihuai; Stevenson, Paul; Thiering, Gergö; Rose, Brendon; Huang, Ding; Edmonds, Andrew; Markham, Matthew; Lyon, Stephen; Gali, Adam; De Leon, Nathalie | In this talk, I will discuss the realization of optically detected magnetic resonance and coherent control of SiV 0 centers at cryogenic temperatures, enabled by efficient optical spin polarization via previously un-reported higher-lying excited states. | Session 32: Defects in Diamond |
| 355 | Demonstration of NV-detected Electron Spin Resonance at 4.2 Tesla | Fortman, Benjamin; Hang, Yuxiao; Tischler, Noah; Takahashi, Susumu | Within this talk we present our recent demonstration of NV-detected ESR from both single and ensemble NV spin systems at the highest magnetic field to date, 4.2 Tesla [2]. | Session 32: Defects in Diamond |
| 356 | Coherence and spin relaxation time of near-surface NV centers | Pershin, Anton; Ivady, Viktor; Gali, Adam | Here, we theoretically investigate the coherence time and spin relaxation time of near surface NV centers for different surfaces and surface terminations. | Session 32: Defects in Diamond |
| 357 | Transport of photogenerated carriers between individual NV centers in diamond | Lozovoi, Artur; Daw, Damon; Vizkelethy, Gyorgy; Bielejec, Edward; Jayakumar, Harishankar; Meriles, Carlos | In this work, we articulate protocols for precise control over the charge state and photoionization of single NV centers implanted in bulk pure diamond. | Session 32: Defects in Diamond |
| 358 | Density Functional Theory Study of the Surface Coverage of H, OH, and O Functional Groups on Diamond (100) Surfaces | Cruz, Jenille; Groves, Michael; Neupane, Mahesh; Ruzmetov, Dimtry; Birdwell, A.; Weil, James; Shah, Pankaj; Ivanov, Tony | In this research, various degrees of surface coverage of H, OH, and ether groups terminated on the top carbon layer of diamond (100) surfaces were computationally studied using Density Functional Theory (DFT). | Session 32: Defects in Diamond |
| 359 | Defects for quantum engineering | Bassett, Lee | This talk will introduce the opportunities and challenges of identifying point defects, including several new approaches to efficiently predict, characterize, and engineer their properties for quantum science and technology. | Session 32: Defects in Diamond |
| 360 | Reduction of surface spin-induced electron spin relaxations in nanodiamonds | Hang, Yuxiao; Gurgenidze, Ana; Fortman, Benjamin; Peng, Zaili; Takahashi, Susumu | In this presentation, we discuss the improvement of T 1 and T 2 of single-substitutional nitrogen impurity (P1) centers in NDs by removing the surface spins [2]. | Session 32: Defects in Diamond |
| 361 | High-throughput identification of point defects in SiC | Davidsson, Joel; Ivady, Viktor; Armiento, Rickard; Abrikosov, Igor | In earlier work, we made a convergence study for divacancies in 4H-SiC. | Session 33: Defects in SiC and hBN |
| 362 | First Principle Characterization of Optical Charge State Conversion of the Carbon Antisite-Vacancy in 4H-SiC | Bulancea Lindvall, Oscar; Ivády, Viktor; Armiento, Rickard; Abrikosov, Igor | In this work, we study the carbon antisite-vacancy pair (C SiV C) in 4H-SiC which shows promise for optical transitions at telecom wavelength 1 and is thought to be involved in ultrabright transitions at room temperature 2. | Session 33: Defects in SiC and hBN |
| 363 | The mystery of the missing neutral Si vacancy in 3C-SiC solved | Schultz, Peter; Van Ginhoven, Renee; Edwards, Arthur | We find a lower energy yet for a high-spin triplet v(0) distorted from T d, confirmed in extrapolations from supercells up to large 1000-sites using DFT/GGA. | Session 33: Defects in SiC and hBN |
| 364 | Spin Structure and Resonant Driving of Spin-1/2 Defects in SiC | Tissot, Benedikt; Burkard, Guido | We model defects that have one active electron with spin 1/2 in a d-orbital subspace. | Session 33: Defects in SiC and hBN |
| 365 | The light years: Atomic-scale quantum photonics with combined optical and electron microscopy | Dionne, Jennifer | This presentation will describe our efforts to probe and control color centers in two promising materials: 1) hexagonal boron nitride (hBN) and 2) diamond nanoparticles. | Session 33: Defects in SiC and hBN |
| 366 | Probing the Optical Dynamics of Quantum Emitters in Hexagonal Boron Nitride | Patel, Raj; Hopper, David; Huang, Tzu-Yung; Gusdorff, Jordan; Porat, Benjamin; Bassett, Lee | We compare these observations to theoretical models of the QEs’ electronic structure. | Session 33: Defects in SiC and hBN |
| 367 | Excitation Energies of Defects in Hexagonal Boron Nitride via an Embedding Method using Auxilliary-Field Quantum Monte Carlo | Busemeyer, Brian; Zhang, Shiwei | We were able to reach sufficiently large supercell sizes by applying an embedding method. | Session 33: Defects in SiC and hBN |
| 368 | Formation energies of charged defects in 2D materials – a new perspective | O’Hara, Andrew; Tuttle, Blair; Zhang, Xiaoguang; Pantelides, Sokrates | In this work, we present an alternative formulation, derived from statistical mechanics, which dictates that supercells are naturally neutral: “charged defects” are merely ionized, by trading carriers with the energy bands (charge neutrality of the crystal is an essential ingredient of the statistical mechanics of electrons in semiconductors). | Session 33: Defects in SiC and hBN |
| 369 | Scaling quantum systems with silicon carbide and molecules | Awschalom, David | We demonstrate the optical initialization and readout, and coherent control, of ground-state spins in organometallic molecules [4]. | Session 33: Defects in SiC and hBN |
| 370 | Programming Shape, Composition Patterns and Dynamics of 2D Transition Metal Dichalcogenide Alloys | Berry, Joel; Ristić, Simeon; Zhou, Songsong; Park, Jiwoong; Srolovitz, David | I will present a novel approach, combining phase/strain engineering with shape programming, to form 3D objects by patterned alloying of 2D transition metal dichalcogenide (TMD) monolayers. | Session 34: Deformation of 2D Materials and Interfaces |
| 371 | Open Access Database for Engineering Complex Interfaces | Gerber, Eli; Torrisi, Steven; Persson, Kristin; Kaxiras, Efthimios; Hoffman, Jenny; Kim, Eun-Ah | We combine these advances with the open access materialsproject.org to develop a versatile interface database tool that predicts charge transfer, strain, and other crucial parameters of an interface between two arbitrary materials. | Session 34: Deformation of 2D Materials and Interfaces |
| 372 | First-principles studies of the energetic and electronic properties of charged defects, dopants, and complexes in 2D metal chalcogenides | Tan, Anne Marie; Wang, Yuanxi; Qian, Qingkai; Freysoldt, Christoph; Huang, Shengxi; Hennig, Richard | We perform density functional theory (DFT) calculations to accurately compute formation energies, charge transition levels, and electronic properties of dopants, defects, and complexes in the technologically important 2D semiconductor materials focusing on the metal chalcogenides MoS 2, WSe 2, and SnS. | Session 34: Deformation of 2D Materials and Interfaces |
| 373 | Bilayer graphene stacking registry control. | Krainov, Lev; Crespi, Vincent | Bilayer graphene stacking registry control. | Session 34: Deformation of 2D Materials and Interfaces |
| 374 | Strain tuning of 2D van der Waals heterostructures | Ma, Xuetao; Liu, Zhaoyu; Mutch, Joshua; Taniguchi, Takashi; Watanabe, Kenji; Yankowitz, Matthew; Chu, Jiun-Haw | Here, we develop new experimental techniques to integrate in situ strain tuning with low temperature, high magnetic field electrical transport measurements of arbitrary vdW heterostructure devices. | Session 34: Deformation of 2D Materials and Interfaces |
| 375 | Synthesis of long-range stacked rhombohedral graphene through shear and effects of temperature | Nery, Jean Paul; Calandra, Matteo; Mauri, Francesco | Here we show, using first principles calculations, that applying shear stress induces long-range rhombohedral order. | Session 34: Deformation of 2D Materials and Interfaces |
| 376 | Shear and breathing modes of all layered materials | Pizzi, Giovanni; Milana, Silvia; Ferrari, Andrea; Marzari, Nicola; Gibertini, Marco | We present here a general approach to predict the fan diagram of optically-active C and LB modes of any layered material with any number of layers. | Session 34: Deformation of 2D Materials and Interfaces |
| 377 | Electronic properties of periodically modified graphene: A first-principles study | Taguchi, Yuta; Saito, Susumu | We find that all sysytems in this study can be semiconductors and the band gaps are tunable by changing the sizes of the defect and the unit cell. | Session 34: Deformation of 2D Materials and Interfaces |
| 378 | The true corrugation of a h-BN nanomesh layer | de Lima, Luis; Greber, Thomas; Muntwiler, Matthias | In this contribution, we determine the corrugation of h-BN nanomesh from angle- and energy-resolved photoelectron diffraction measurements with chemical state resolution. | Session 34: Deformation of 2D Materials and Interfaces |
| 379 | Surface corrugations and layer thickness dependent frictional behavior of MoS2 – A computational study | Kashyap, Jatin; Datta, Dibakar | In this work, we have combined the two aspects, i.e., surface irregularities with the need for tuning the mechanical properties. | Session 34: Deformation of 2D Materials and Interfaces |
| 380 | Structure-property relationship of epitaxial Van der Waals interface | Nakamura, Hiroyuki; Rosenzweig, Philipp; Mohammed, Avaise; Küster, Kathrin; Wochner, Peter; Wedig, Ulrich; Hussain, Hadeel; Rawle, Jonathan; Nicklin, Chris; Takagi, Hidenori; Starke, Ulrich | We present angle-resolved photoelectron spectroscopy (ARPES) and synchrotron X-ray diffraction studies, which show that WSe 2 is compressed by exactly the amount needed to realize a perfect epitaxial matching to the graphene lattice. | Session 34: Deformation of 2D Materials and Interfaces |
| 381 | Auxetic two-dimensional transition metal selenides and halides | Pan, Jinbo; Zhang, Yan-Fang; Zhang, Jingda; Banjade, Huta; Yu, Jie; Yu, Liping; Du, Shixuan; Ruzsinszky, Adrienn; Hu, Zhenpeng; Yan, Qimin | Utilizing a hypothesis-based data-driven approach we identify multiple materials with remarkable in-plane auxetic behavior in a family of buckled 2D materials with the stoichiometry MX (M = V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ag, and X= Se, Cl, Br, I). | Session 34: Deformation of 2D Materials and Interfaces |
| 382 | Phonon Renormalization in Reconstructed MoS2 Moiré superlattices | Quan, Jiamin; Linhart, Lukas; Lin, Miao-Ling; Lee, Daehun; Zhu, Jihang; Wang, Chun Yuan; Hsu, Wei-Ting; Choi, Junho; Embley, Jacob; Young, Carter; Taniguchi, Takashi; Watanabe, Kenji; Shih, Chih-Kang; Lai, Keji; MacDonald, Allan; Tan, Ping-Heng; Libisch, Florian; Li, Xiaoqin (Elaine) | We develop a new low-energy continuum model for phonons that overcomes the outstanding challenge of calculating phonon properties of large moiré supercells and successfully captures essential experimental observations. | Session 34: Deformation of 2D Materials and Interfaces |
| 383 | Ultrasmall polaritonic cavities with graphene and 2D material heterostructures | Koppens, Frank | Here, we introduce and implement the first deep subwavelength BIC cavity, and realize this by employing a novel multi-mode interference concept of hyperbolic phonon polaritons. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 384 | Device Integration of Atomically precise Graphene Nanoribbons (GNRs) | Braun, Oliver; Overbeck, Jan; Perrin, Mickael; Borin Barin, Gabriela; El Abbassi, Maria; Sun, Qiang; Sangtarash, Sara; Narita, Akimitsu; Müllen, Klaus; Eimre, Kristjan; Ditler, Edward; Daniels, Colin; Meunier, Vincent; Pignedoli, Carlo Antonio; Sadeghi, Hatef; Lambert, Colin; Gröning, Oliver; Ruffieux, Pascal; Fasel, Roman; Calame, Michel | We show that 5-atom wide armchair GNRs as well as pyrene-GNRs can be processed under ambient conditions and incorporated as the active material in a field effect transistor. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 385 | Modulation doping in van der Waals materials: Transport characteristics of α-RuCl3/graphene heterostructures | Balgley, Jesse; Wang, Yiping; Butler, Jackson; Burch, Kenneth; Henriksen, Erik | In this talk, we will discuss transport characteristics of α-RuCl 3/graphene heterostructures including details of modulation doping through layers of hexagonal boron nitride and aluminum oxide, as well as prototype devices that showcase advantages of using α-RuCl 3 as a 2d crystalline acceptor. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 386 | Graphene Field-Effect Transistor for Biomolecular Recognition Essay | Crum, Sidney; K, Abhishek; Vinh, Ho; Wang, Yifei; Nguyen, Vinh | The conventional far infrared spectroscopy methods show very weak absorption signals of biomolecules. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 387 | Changing the Polymorphs of MoS2 and MoSe2 with Ionic Liquid Field Effect Transistors. | Lim, Zhen Jieh; Dale, Sara | Changing the Polymorphs of MoS2 and MoSe2 with Ionic Liquid Field Effect Transistors. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 388 | Stability and Electronic Structure of Mixed Dimensional Heterostructures | Paul, Joshua; Darancet, Pierre; Chan, Maria | In this talk, we will present a high throughput computational study of mixed dimensional heterostructures. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 389 | Integration of graphene and two-dimensional ferroelectrics: properties and related functional devices | Jin, Xin; Zhang, Yu-Yang; Pantelides, Sokrates; Du, Shixuan | Here, by using DFT calculations, we propose and document the possible integration of graphene (Gr) with 2D FE materials on metal substrates in the form of functional FE devices. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 390 | Hexagonal boron nitride – graphene heterostructure based nanoelectromechanical resonators | Kumar, Rohit; Liu, Chuankun; Session, Deric; Homer, Mario; Watanabe, Kenji; Taniguchi, Takashi; Deshpande, Vikram | Here, we report the fabrication and characterization of h-BN graphene derived heterostructure resonators. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 391 | Electric field tunable valley-Zeeman effect in bilayer graphene heterostructure: realization of the spin-orbit valve effect | Tiwari, Priya; SRIVASTAV, SAURABH; Bid, Aveek | Here, we establish the band-structure evolution from an interplay between proximity induced strong spin-orbit interaction (SOI) and the layer-polarizability in BLG/WSe2 heterostructure through magnetoconductance measurement. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 392 | Spin valves with exfoliated 2D materials: MoS2 | Galbiati, Marta; Godel, Florian; Vecchiola, Aymeric; Zatko, Victor; Tatay, Sergio; Galceran, Regina; Mañas-Valero, Samuel; Piquemal-Banci, Maëlis; Martin, Marie-Blandine; Forment-Aliaga, Alicia; Coronado, Eugenio; Dlubak, Bruno; Seneor, Pierre | Here, we will show successful fabrication of NiFe/MoS 2/Co MTJs thanks to an in-situ fabrication process leading to the highest results reported so far for MTJs based on TMDCs 2D family. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 393 | High Mobility n-type Field-Effect Transistors Based on WSe2/PdSe2 Heterostructures | Bowman, Arthur; Andrews, Kraig; Haglund, Amanda; Mandrus, David; Zhou, Zhixian | In this work, we utilize a 2D-semiconductor interlayer at the metal/PdSe 2 contacts to significantly lower the Schottky barrier. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 394 | Electric field effect studies of ferroelectric 2D crystals of α-In2Se3 and MBE grown fields of γ-InSe | Rodriguez, Justin; Hilse, Marie; Engel-Herbert, Roman; Jackson, Tom; Lee, Seng Huat; Mao, Zhiqiang; Liu, Ying | We have explored novel ferroelectric semiconductor field effect transistors (FeSmFETs) employing 2D crystals of α-In 2Se 3 as a channel material and measured the devices from room to the liquid-helium temperatures. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 395 | Tunneling Mechanism in Ultimate Thin Vertical Au/MoS2/Au Tunnel Junction | Jamali, Shirin; Z. Costa, Viviane; Benson, Garrett; Ichimura, Andrew; Newaz, Akm | We developed a fabricating procedure to prepare vertical tunnel junction based on 2D transition metal dichalcogenides sandwiched between two ultra-flat Au substrates. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 396 | Contact Scaling for 2D FETs Using Asymmetrical Contact Measurements | Cheng, Zhihui; Zhang, Huairuo; Abuzaid, Hattan; Beckman, Jonathan; Yu, Yifei; Singh, Shreya; Davydov, Albert; Luisier, Mathieu; Richter, Curt; Franklin, Aaron | In this work, we experimentally scaled contact length for Ni-contacted MoS 2 FETs and use asymmetrical contact measurements (ACM) as a new approach for characterizing the devices. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 397 | High-Performance WSe2 Field-Effect Transistors with Accumulation-Type Ohmic Contacts | Andrews, Kraig; Rijal, Upendra; Bowman, Arthur; Chuang, Hsun jen; Yan, Jiaqiang; Mandrus, David; Zhou, Zhixian | We report the creation of accumulation-type ohmic contacts between an intrinsic 2D semiconductor and a degenerately doped 2D semiconductor acting as a 2D metal. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 398 | Enabling transistor scaling with 2D materials | Radu, Iuliana | We will discuss here how a roadmap for 2D materials adoption in transistor scaling can be built and potential technology nodes where these materials can be adopted. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 399 | One-Dimensional Edge Contact to Encapsulated MoS2 with a Superconductor | Seredinski, Andrew; Arnault, Ethan; Z. Costa, Viviane; Zhao, Lingfei; Larson, Trevyn; Watanabe, Kenji; Taniguchi, Takashi; Amet, Francois; Newaz, Akm; Finkelstein, Gleb | We evaluate an edge contact methodology using sputtered MoRe, a Type II superconductor with a relatively high critical field and temperature. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 400 | Demonstration of TiO2-monolayer TMDC interface | Hao, Kai; Shreiner, Robert; Butcher, Amy; High, Alexander | We demonstrate the integration of TiO2 nanophotonics and monolayer transition metal dichalcogenides (TMDCs) by fabricating a TiO2 waveguide on top of hBN-encapsulated monolayer tungsten diselenide (WSe2). | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 401 | Non-volatile switches based on 2D materials for 5G/6G applications. | Pallecchi, Emiliano; Kim, Myungsoo; skrzypczak, simon; Happy, Henri; Akinwande, Deji | In this contribution, we will show that wafer-scale 2D-materials such as MoS2 and hBN can be used for low-power non-volatile switches with applications in communications systems for 5G and 6G. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 402 | High-quality electrical contacts to van der Waals superconductors | Antony, Abhinandan; Gustafsson, Martin; Rajendran, Anjaly; Ribeill, Guilhem; Benyamini, Avishai; Ohki, Thomas; Fong, Kin; Hone, James | We have developed and tested a reliable lift-off recipe for making superconducting contact between multi-layer crystals of NbSe 2 and aluminum films, using argon ion milling to strip away degraded layers of NbSe 2 before in situ aluminum deposition. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 403 | Fabrication of quantum Hall interferometers in high quality graphene van der Waals heterostructures using local oxidation lithography | Cohen, Liam; Samuelson, Noah; Watanabe, Kenji; Taniguchi, Takashi; Young, Andrea | In this talk, we will present progress towards improved gate-defined Fabry-Pérot interferometers using AFM oxidation lithography. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 404 | A current amplifier operating in the ballistic and hydrodynamic transport regimes | Kataria, Gitansh; Chandra, Mani; Gupta, Adbhut; Heremans, Jean | We now exploit the nonlocality inherent in both regimes to design a current amplifier. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 405 | Driven dipolariton transistors using van der Waals TMDC with channel guides | Serafin, Patrick; Kolmakov, German; Byrnes, Tim | By our considerations of geometrically novel dipolariton channel guides, we are able to replicate the dipolariton redistribution efficiencies of previously proposed polaritronic applications and propose novel designs for optical transistors at room temperature. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 406 | Electrical Transport and Low-Frequency Noise studies in Edge-contacted Hexagonal Boron Nitride and Graphene Heterostructure Field-Effect Transistors | Behera, Aroop; Harris, Charles; Pete, Douglas; Delker, Collin; Vullum, P; Benthem Muñiz, Marta; Koybasi, Ozhan; Taniguchi, Takashi; Watanabe, Kenji; Belle, Branson; Das, Suprem | In this talk, we present a systematic, temperature-dependent study of electrical transport and low-frequency noise in edge-contacted high mobility HFET with a single atomic layer graphene channel encapsulated by hexagonal boron nitride and demonstrate ultra-low noise with Hooge parameter ~ 0.00001. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 407 | Electrostatically gated quantum dots in van der Waals materials | Boddison-Chouinard, Justin; Bogan, Alexander; Hawrylak, Pawel; Studenikin, Sergei; Gaudreau, Louis; Sachrajda, Andrew; Luican-Mayer, Adina | In this talk, we present the design and fabrication of electrostatically gated quantum structures based on fully encapsulated monolayer molybdenum disulfide (MoS 2) aimed at probing the confined electron states in these structures. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 408 | Modulation doping in van der Waals materials: Fabrication of high quality α-RuCl3/graphene heterostructures | Butler, Jackson; Balgley, Jesse; Wang, Yiping; Burch, Kenneth; Henriksen, Erik | In this talk, we discuss particulars of α-RuCl 3/graphene device fabrication essential for producing high quality, uniformly doped devices, including using Raman spectroscopy to quantify and pre-screen sample homogeneity, and methods of making low-resistance electrical contact to graphene layers within the stack without degrading sample quality. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 409 | Trapping of Interlayer Excitons in MoSe2-WSe2 Heterostructures | Shanks, Daniel; Koehler, Michael; Mandrus, David; Taniguchi, Takashi; Watanabe, Kenji; LeRoy, Brian; Schaibley, John | In this presentation, I will discuss how to use patterned graphene gates in close proximity to the heterostructure to create a spatially varying electric field within the vicinity of the interlayer exciton. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 410 | Defect-free and water based 2D material inks for printed electronics | Casiraghi, Cinzia | In my group we have developed highly concentrated, defect-free, printable and water-based 2D crystal formulations, designed to provide optimal film formation for multi-stack fabrication [2]. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 411 | Anomalous thermopower oscillations in graphene-NW heterostructures | MITRA, RICHA | In this work, we present anomalous thermoelectric results measured in Monolayer graphene (MLG)-NW heterostructures. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 412 | Transport Properties of Atomically Thin VI3 | Onyszczak, Michael; Wang, Pengjie; Jia, Yanyu; Yu, Guo; Kong, Tai; Watanabe, Kenji; Taniguchi, Takashi; Cava, Robert; Wu, Sanfeng | In this talk we discuss the properties of two-dimensional VI 3 flakes, mechanically exfoliated down to its atomic limit, that are fully encapsulated in hBN with graphite top and bottom gates. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 413 | Enhanced Photoluminescence and Strain-driven Localization of Charge Carriers in Multilayer MoS2 on Nanopillars | Vutukuru, Mounika; Ardekani, Hossein; Chen, Zhuofa; Gundogdu, Kenan; Swan, Anna | We observe a strong charge increase in the pillar region via Raman A 1g red-shift, and a concomitant large increase in the trion contribution in the PL. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 414 | Quantum Hall states in spin-orbit proximitized monolayer graphene | Wang, Dongying; Karaki, Mohammed; Mazzucca, Nicholas; Tian, Haidong; Cao, Guixin; Watanabe, Kenji; Taniguchi, Takashi; Lau, Chun Ning; Lu, Yuan-Ming; Bockrath, Marc | In this work we use transport measurements to probe quantum Hall ground states in graphene/WSe 2 heterobilayers. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 415 | Nanophotonic chiral coupling to gate-controlled excitons in monolayer WSe2 | Shreiner, Robert; Hao, Kai; Butcher, Amy; High, Alexander | We characterize gate-modified directional coupling of exciton emission into the waveguide, which is spectrally resolved to identify peak-dependent chiral coupling efficiencies. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 416 | Characterization of ferroelectric α-In2Se3 field-effect transistors | Chen, Hanying; Watanabe, Kenji; Taniguchi, Takashi; Hong, Xia | We report the study of field-effect transistors (FETs) composed of a ferroelectric van der Waals channel material, α-In 2Se 3, sandwiched between a SiO 2 back-gate and an h-BN top-gate. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 417 | Nano-synaptic response in graphene oxide by scanning probe microscopy | Hui, Fei | In this talk, I will introduce a scalable spray-coating method to fabricate graphene oxide (GO), and the use of an enhanced conductive atomic force microscope (CAFM) setup to analyze nano-synaptic response in ultra-small areas (<50 nm 2). | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 418 | Dynamic Studies of Polarization Switch in Ferroelectric HfZrO2 | Ye, Peide (Peter) | In this talk, we review the ultrafast direct measurement on the transient ferroelectric polarization switching in hafnium zirconium oxide with a crossbar metal-insulator-metal (MIM) structure including materials development, device fabrication and optimization, ultrafast electrical pulse measurement setup. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 419 | Scanning Tunneling Microscopy of Resistive Switching Behavior in Graphene/MoS2/Au Memristor Devices | Thompson, Jesse; Blue, Brandon; Smalley, Darian; Torres-Davila, Fernand; Tetard, Laurene; Robinson, Jeremy; Ishigami, Masa | In this talk, we will discuss our efforts to probe the local switching characteristics of a model RSM device comprising a graphene/MoS 2/Au heterostructure. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 420 | Quasi-BIC resonant enhancement of dynamically controlled radiative rate in two-dimensional molybdenum diselenide for active metasurface antennas | Li, Melissa; Biswas, Souvik; Atwater, Harry | By measuring the gate-dependent tuning of the reflectivity of MoSe 2 at the A exciton emission wavelength, we can develop a model for the change in the complex dielectric function. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 421 | Strain Modulation of the Out-of-Plane Conductance in Two-Dimensional Material Heterostructures | Pfeifle, Adam; Kuroda, Marcelo | In this work, we analyze the strain modulation of the interlayer current for a variety of nanometer-thick crystalline heterostructures formed with 2DMs, facilitated by their weak mechanical bonding. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 422 | Reconstruction of subsampled Landau Fan Measurement using Compressed sensing and Deep Learning | Siriviboon, Phum; Morissette, Erin; Mounce, Andrew; Li, Jia | Here we explore a method to accelerate data acquisition by reconstructing an undersampled data set. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 423 | Fabrication and Characterization of Metallic Thiophosphate Heterostructures: A Path Towards Magnetoelectric Transport Devices | Ryan, Kevin; Krantz, Patrick; LIU, ZHIFU; Chica, Daniel; Iyer, Abishek; Cheng, Matthew; Dravid, Vinayak; Kanatzidis, Mercouri; Chandrasekhar, Venkat | In this talk I report our progress towards the development of van der Waals heterostructures with coupled magnetoelectric properties. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 424 | Resonant Temperature Readout of Monolayer Graphene | Katti, Raj; Arora, Harpreet Singh; Saira, Olli; Schwab, Keith; Roukes, Michael; Nadj-Perge, Stevan | Here, we present thermometry measurements performed on a tunable graphene Josephson Junction (gJJ) integrated into a resonant microwave circuit. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 425 | Spatial mapping of the thermal conductivity of graphene by an opto-thermal method | Braun, Oliver; Furrer, Roman; Schorubalko, Ivan; Zardo, Ilaria; Calame, Michel; Perrin, Mickael | To overcome these issues, we propose a novel approach to spatially resolve the thermal conductivity of suspended graphene membranes, combining Raman microscopy with finite element method (FEM) calculations. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 426 | Nanoscale control of LaAlO3/SrTiO3 metal-insulator transition using ultra-low-voltage electron-beam lithography | Yang, Dengyu; Hao, Shan; Chen, Jun; Guo, Qing; Yu, Muqing; Hu, Yang; Eom, Kitae; Lee, Jungwoo; Eom, Chang-Beom; Irvin, Patrick; Levy, Jeremy | We describe a method to control the insulator-metal transition at the LaAlO 3/SrTiO 3 interface using ultra-low-voltage electron beam lithography (ULV-EBL). | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 427 | Probing thermal properties of atomically thin 2D materials | Yu, Guo; Wang, Pengjie; Jia, Yanyu; Uzan, Ayelet; Lei, Shiming; Klemenz, Sebastian; Cevallos, F; Watanabe, Kenji; Taniguchi, Takashi; Schoop, Leslie; Cava, Robert; Wu, Sanfeng | In this talk, I will present our effort in detecting thermal properties of a class of two-dimensional materials based on novel nano-device designs, including our preliminary results on experiments in monolayer WTe 2. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 428 | Ultralow-dielectric-constant amorphous boron nitride | Shin, Hyeon Suk | In this talk, I will demonstrate realisation of ultra-low k values of 1.89 and 1.29 at 100 kHz and 1 MHz, respectively, in amorphous boron nitride (a-BN) via complementary metal-oxide semiconductor (CMOS)-compatible deposition at 400 °C.[1] The resulting structure is mechanically robust, with excellent diffusion-barrier characteristics. | Session 35: Devices from 2D Materials: Function, Fabrication and Characterization – |
| 429 | Electronic structure of the metallic oxide ReO3 | Falke, Johannes; Liu, Cheng-En; Takegami, Daisuke; Chang, Chun-Fu; Chen, Chi-Sheng; Zhao, Li; Komarek, Alexander; Kuo, Chang-Yang; Chen, Chien-Te; Tjeng, Liu | We have investigated the electronic structure of the metallic oxide ReO 3 using bulk-sensitive angle-resolved soft-x-ray and angle-integrated hard-x-ray photoelectron spectroscopy. | Session 36: Dichalcogenides and Metals |
| 430 | Local electronic structure of RuO2 | Occhialini, Connor; Bisogni, Valentina; You, Hoydoo; Barbour, Andi; Jarrige, Ignace; Mitchell, John; Comin, Riccardo; Pelliciari, Jonathan | In this talk, I will discuss recent results of M3-edge ( 3p- 4d) resonant inelastic X-Ray scattering experiments on bulk RuO 2. | Session 36: Dichalcogenides and Metals |
| 431 | Machine Learning Analysis of Structural Order and Goldstone-Mode Fluctuations in Cd2Re2O7 | Osborn, Raymond; Kim, Eun-Ah; Krogstad, Matthew; Rosenkranz, Stephan; Venderley, Jordan; Matty, Michael; Weinberger, Kilian; Mandrus, David | We have analyzed the data with unsupervised machine learning, using the newly-developed X-TEC algorithm [1], to classify the temperature dependence of both superlattice peaks and diffuse scattering. | Session 36: Dichalcogenides and Metals |
| 432 | Absolute microwave surface impedance of the delafossites: Simulations of non-ellipsoidal geometries | Branch, Timothy; Baker, Graham; Day, James; Bonn, Douglas | We present refinements to existing approximation methods which will allow electron dynamics in PdCoO2 to be more accurately extracted from cavity perturbation experiments. | Session 36: Dichalcogenides and Metals |
| 433 | Resonant Inelastic X-ray Scattering study of the charge density wave phase of 1T-TaS2 | De La Torre, Alberto; Yang, Tsung-Han; Zager, Ben; Casa, Diego; Upton, Mary; Plumb, Kemp | Here we present our recent temperature-, Q- and energy-dependent Resonant Inelastic X-ray Scattering study at the Ta L 3-edge of bulk 1T-TaS 2. | Session 36: Dichalcogenides and Metals |
| 434 | Tuning Fork measurement on spin-orbit coupled metal | Zheng, Guoxin; Chen, Lu; Chen, Kuan-Wen; Xiang, Ziji; Zhang, Dechen; Yan, Jiaqiang; Mandrus, David; Li, Lu | To solve the problem, we applied tuning-fork-based torque differential magnetometry to search for the quantum oscillation patterns of the small Fermi Surface orbits in Cd 2Re 2O 7. | Session 36: Dichalcogenides and Metals |
| 435 | Modeling a plethora of dimerized phases in IrTe2 | Artyukhin, Sergey; Foggetti, Francesco; Ponet, Louis; Khomskii, Daniel | Here we combine first principles calculations and a simplified model descibing the free energy of dimerized phases to compute the phase diagram and rationalize the emergence of these phases. | Session 36: Dichalcogenides and Metals |
| 436 | Unconventional orbital-charge density wave mechanism in transition metal dichalcogenide 1T-TaS2 | Hirata, Toru; Yamakawa, Youichi; Onari, Seiichiro; Kontani, Hiroshi | Here, we attack this fundamental problem by focusing on the spin-fluctuation-driven DW mechanism that has been developed in the study of Fe-based and cuprate superconductors [1-2]. | Session 36: Dichalcogenides and Metals |
| 437 | Chemistry Perspectives to Discover Novel Rare-Earth-Free Ferromagnetic Material with Strong Spin-Orbit Coupling | Xie, Weiwei; Gui, Xin | In this talk, I will discuss the family compounds. | Session 36: Dichalcogenides and Metals |
| 438 | Using spin-orbit heavy metals as a probe for emergent phases in a honeycomb insulator | Lachman, Ella; Nagarajan, Vikram; Taghinejad, Hossein; Analytis, James | By coupling a correlated magnetic insulator with frustrated interactions to a heavy metal with strong spin-orbit coupling, we use the spin-Hall effect to study the magnetism of the insulating material. | Session 36: Dichalcogenides and Metals |
| 439 | Study of the spin orbit coupling metal Cd2Re2O7 by torque magnetometry | Chen, Kuan-Wen; Asaba, Tomoya; Zhang, Yang; Zheng, Guoxin; Xiang, Ziji; Tinsman, Colin; Chen, Lu; Yan, Jiaqiang; Mandrus, David; Fu, Liang; Li, Lu | In this talk, we will discuss the Fermiology of Cd 2Re 2O 7 by torque magnetometry and compare with the density functional calculations. | Session 36: Dichalcogenides and Metals |
| 440 | Coulomb-Engineered Magnetism in CrI3 Monolayers | Soriano, David; Rudenko, Alexander; Katsnelson, Mikhail; Roesner, Malte | At the same time we can externally modify this interaction by means of dielectric substrates or dielectric coating. | Session 37: Dimensional Effects in Magnetic Ordering |
| 441 | Orbital Antiferromagnetic Order and Magnetoelectricity in Quasi-2D Paramagnets, Ferromagnets and Antiferromagnets | Winkler, Roland; Zuelicke, Ulrich | We present a comprehensive theory [1] for magnetoelectricity in magnetically ordered quasi-2D systems. | Session 37: Dimensional Effects in Magnetic Ordering |
| 442 | Wrinkle formation and its effect on the magnetic properties of Cr2Ge2Te6/NiO heterostructures | Llacsahuanga Allcca, Andres; Idzuchi, Hiroshi; Pan, Xing Chen; Tanigaki, Katsumi; Chen, Yong | We performed magneto optic Kerr effect and Raman microscopy measurements on thin Cr 2Ge 2Te 6 (CGT) flakes covered by NiO. | Session 37: Dimensional Effects in Magnetic Ordering |
| 443 | Understanding the non-collinear antiferromagnetic IrMn3 surfaces and their exchange-biased heterostructures from first principles | Maldonado-Lopez, Daniel; Takeuchi, Noboru; Guerrero Sanchez, Jonathan | We provide a complete and systematic first-principles study on the thermodynamic stability, structural parameters, and magnetic properties of the T1 non-collinear antiferromagnetic L1 2-IrMn 3 surface and exchange-biased L1 2-IrMn 3/Fe heterostructure. | Session 37: Dimensional Effects in Magnetic Ordering |
| 444 | Thickness-dependent magnetic order and phase transition in V5S8 | Zhang, Jie; Zhang, Ruizi; Zhang, Yu-Yang; Du, Shixuan | We find that the origin of the magnetic ordering is from super-exchange interaction. | Session 37: Dimensional Effects in Magnetic Ordering |
| 445 | Measuring Quantum Entanglement in Spin Chain KCuF3 using Neutron Scattering | Scheie, Allen; Laurell, Pontus; Samarakoon, Anjana; Lake, Bella; Nagler, Stephen; Okamoto, Satoshi; Alvarez, Gonzalo; Tennant, David | We use neutron scattering to directly witness entanglement between quantum spins in the 1D Heisenberg antiferromagnet KCuF 3. | Session 37: Dimensional Effects in Magnetic Ordering |
| 446 | Finite temperature magnon dynamics and interactions in a spin-1 chain | Sharma, Prakash; Lee, Kyungmin; Changlani, Hitesh | Attraction stabilizes composite bound states of magnons, and we propose ways of detecting them in future experiments. | Session 37: Dimensional Effects in Magnetic Ordering |
| 447 | Hydrodynamics experiments with ferromagnetic liquid droplets | Streubel, Robert; Wu, Xuefei; Liu, Xubo; Kim, Paul; Yu, Chai; Hu, Qin; Wang, Dong; Fischer, Peter; Russell, Thomas | We use hydrodynamics experiments to probe how the magnetization of ferromagnetic liquid droplets, governed by the assembly and jamming of magnetic nanoparticles at liquid-liquid interfaces, and their response to external stimuli can be tuned by chemical, structural and magnetic means. | Session 37: Dimensional Effects in Magnetic Ordering |
| 448 | Ferromagnetism and sign-tunable anomalous hall effect in PdCoO2 via hydrogenation | Rimal, Gaurab; Liu, Yiting; Schmidt, Caleb; Hijazi, Hussein; Skoropata, Elizabeth; Lapano, Jason; Mukherjee, Debangshu; Unocic, Raymond; Chisholm, Matthew; Sun, Yifei; Brahlek, Matthew; Feldman, Leonard; Ramanathan, Shriram; Oh, Seongshik | This work shows that it is possible to introduce changes to the magnetic and electronic properties of delafossites via hydrogenation. | Session 37: Dimensional Effects in Magnetic Ordering |
| 449 | Scanning SQUID Imaging of Epitaxial Semiconductor-Magnetic Insulator Heterostructures | Zhang, Irene; Nandi, Nabhanila; Liu, Yu; Krogstrup, Peter; Marcus, Charles; Moler, Kathryn | We use scanning SQUID microscopy (SSM) to study 2D heterostructures of thin film EuS, a magnetic insulator, on InAs and InSb substrates. | Session 37: Dimensional Effects in Magnetic Ordering |
| 450 | Magnetic field dependent study of transition metal dichalcogenides via time integrated four wave mixing spectroscopy | Mapara, Varun; Barua, Arup; Liu, Fang; Trinh, Tuan; Zhu, Xiaoyang; Karaiskaj, Denis | Magnetic field dependent study of transition metal dichalcogenides via time integrated four wave mixing spectroscopy | Session 37: Dimensional Effects in Magnetic Ordering |
| 451 | Curvature-induced effects in magnetic nanosystems | Volkov, Oleksii; Sheka, Denis; Kravchuk, Volodymyr; Roessler, Ulrich; Fassbender, Juergen; Makarov, Dennis | These concept allows us to propose a novel approach towards artificial ME materials, whose magnetic states could be controled through small geometrical changes of curvature and torsion [4]. | Session 37: Dimensional Effects in Magnetic Ordering |
| 452 | Hydrodynamics and internodal tunnelling in Weyl semimetals in magnetic fields | Syzranov, Sergey; Bednik, Grigory; Zhu, Siyu; Tikhonov, Konstantin | This work explores electron transport in Weyl semimetals in the presence of magnetic field and charged impurities in various regimes of impurity concentrations and the magnitude of the field. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 453 | Electron and spin dynamics in Dirac semimetals from first principles | Desai, Dhruv; Park, Jinsoo; Zhou, Jin-Jian; Bernardi, Marco | In this talk, we will present first-principles calculations of the electron mobility (and its governing scattering mechanisms), magneto-transport and spin relaxation times in selected Dirac semimetals. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 454 | Spin-valley locking bulk quantum Hall effect in a Dirac semimetal BaMnSb2 | Liu, Jinyu; Yu, Jiabin; Ning, Jinliang; Yi, Hemian; Miao, Leixin; Min, Lujin; Zhao, Yifan; Ning, Wei; Zhu, Yanglin; Pillsbury, Timothy; Zhang, Yubo; Hu, Jin; Cao, Huibo; Balakirev, Fedor; Weickert, Dagmar; Jaime, Marcelo; Yang, Kun; Sun, Jianwei; Alem, Nasim; Gopalan, Venkatraman; Chang, Cui-Zu; Samarth, Nitin; Liu, Chaoxing; McDonald, Ross; Mao, Zhiqiang | In this talk, we report a non-centrosymmetric Dirac semimetal BaMnSb 2 is characterized by spin-valley locking [1]. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 455 | Spin-valley coupling sensitive to lattice distortion in layered Dirac metal BaMnX2 (X = Bi, Sb) | Kondo, Masaki; Ochi, Masayuki; kojima, Tatsuhiro; Kurihara, Ryosuke; Sekine, Daiki; Matsubara, Masakazu; Miyake, Atsushi; Tokunaga, Masashi; Kuroki, Kazuhiko; Murakawa, Hiroshi; Hanasaki, Noriaki; Sakai, Hideaki | In this talk, we report the spin-valley coupling is tunable in the layered semimetal BaMn X 2 ( X = Bi, Sb), where the distorted X square net layer with in-plane polarization realizes the spin-valley coupled Dirac fermion. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 456 | Large enhancement of thermopower at low magnetic field in compensated semimetals | Feng, Xiaozhou; Skinner, Brian | Previous work has shown that Dirac/Weyl semimetals with a single pocket of carriers can exhibit a large enhancement of thermopower when the system reaches the extreme quantum limit, where only a single Landau level is occupied. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 457 | Grain Size Dependence of Transverse Thermoelectric Transport in the Weyl Semimetal NbP | Scott, Eleanor; Schlaak, Katherine; Fu, Chenguang; Khodabakhsh, Safa; Guin, Satya; Paz y Puente, Ashley; Felser, Claudia; Watzman, Sarah | In this work, we present a grain size study on bulk polycrystalline samples of NbP, where different annealing times result in varying grain sizes. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 458 | TOPOLOGICAL PROTECTION OF WEYL FERMIONS VISUALIZED ON THE ATOMIC SCALE | Beidenkopf, Haim; Avraham, Nurit; Morali, Noam; Batabyal, Rajib; Nayak, Abhay; Kumar Nag, Pranab; Yan, Binghai; Felser, Claudia | We have confirmed the Weyl topological classification of both the inversion symmetry broken compound TaAs [2] and the time reversal symmetry broken Co3Sn2S2 [3] by spectroscopic visualization of their Fermi-arc surface states through the interference patterns those electrons embed in the local density of states. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 459 | Origin of extremely large non-saturating magnetoresistance in topological and trivial semimetals | Zhang, Shengnan; Wu, QuanSheng; Liu, Yi; Yazyev, Oleg | We show that in all cases we investigated charge carrier compensation and open-orbit mechanisms are responsible for non-saturating magnetoresistance. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 460 | Giant magnetoresistance and CDW instability in the quantum limit of correlated Dirac semimetal CaIrO3 | Yamada, Rinsuke; Fujioka, Jun; Kawamura, Minoru; Sakai, Shiro; Hirayama, Motoaki; Arita, Ryotaro; Okawa, Tatsuta; Hashizume, Daisuke; Sato, Takuro; Kagawa, Fumitaka; Kurihara, Ryosuke; Tokunaga, Masashi; Tokura, Yoshinori | In this study, we report the magnetoresistance up to 55 T for CaIrO 3, which is a strongly-correlated Dirac semimetal on the verge of Mott transition[1,2]. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 461 | Nonlinear Hall effect in the spin-valley locked Dirac semimetal BaMnSb2 | Min, Lujin; Gopalan, Venkatraman; Mao, Zhiqiang | In this talk, we will report a bulk NLHE in a spin-valley locked Dirac semimetal BaMnSb 2 [3]. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 462 | Anomalous Hall effect and Lifshitz transition in ZrTe5 | Mercado, Pedro; Aryal, Niraj; Yin, Weiguo; Valla, Tonica; Gu, Genda; Li, Qiang | We report measurements of the Anomalous Hall Effect in ZrTe 5 at different stages of a temperature induced Lifshitz transition, in which the Fermi level decreases with increasing temperature. | Session 38: Dirac and Weyl Semimetals: Materials and Modeling — Transport |
| 463 | Topological Chiral Semimetal: Theory and Experiments | Chang, Guoqing; Sanchez, Daniel S.; Belopolski, Ilya; Cochran, Tyler; Wieder, Benjamin; Schindler, Frank; Yin, Jiaxin; Zhang, Songtian; Huang, Shin-Ming; Singh, Bahadur; Chang, Tay-Rong; Bansil, Arun; Neupert, Titus; Xu, Suyang; Lin, Hsin; Hasan, Zahid | We present the theory of exotic nonlinear optical responses of topological chiral crystals, including quantized photogalvanic effect in RhSi [G. Chang et al. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 464 | Observation of a Td-1T’ structural phase transition at ambient pressure in Weyl semimetal WTe2 | Tao, Yu; Schneeloch, John; Aczel, Adam; Louca, Despina | We performed elastic neutron scattering measurements at the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) on a WTe 2 single crystal and observed a T d-1T’ structural phase transition at ~565K. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 465 | Role of Mo substitution on the electronic properties of type-II Weyl semimetal W1-xMoxTe2 | Belbase, Bishnu; Karki, Bishnu; Acharya, Gang; Singh, Sobhit; Ghimire, Madhav | In this work, we use density-functional theory calculations to investigate the electronic structure of W 1-xMo xTe 2 (x=0, 0.25, 0.5, 0.75, and 1.0). | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 466 | Electron-phonon Interactions in the Weyl semimetal NbIrTe4 Using Raman Spectroscopy | Abbasian Shojaei, Iraj; Jnawali, Giriraj; Pournia, Seyyedesadaf; Linser, Samuel; Jackson, Howard; Smith, Leigh; Le, Congcong; Zhang, Fu-Chun; Ortiz, Brenden; Wilson, Stephen | We find that the mode excitation sensitivity depend strongly on their frequency which indicates that some modes couple much more strongly to electronic states than others. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 467 | Evolution of phases in (Ba,Sr)Al4 | Sokratov, Danila; Saraf, Prathum; Eckberg, Chris; Campbell, Daniel; Lynn, Jeffrey; Zavalij, Peter; Paglione, Johnpierre | We have performed electrical resistivity and magnetic susceptibility measurements, along with x-ray and neutron scattering on the Ba1-xSrxAl4 family. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 468 | Fingerprint of topology in high-temperature quantum oscillations, Part 1/2 | Guo, Chunyu; Alexandradinata, Aris; Putzke, Carsten; Fan, Feng-Ren; Zhang, Shengnan; Wu, QuanSheng; Yazyev, Oleg; Shirer, Kent; Bachmann, Maja; Bauer, Eric; Ronning, Filip; Felser, Claudia; Sun, Yan; Moll, Philip | Here, we propose to utilize the temperature dependence of the frequency, F(T), rather than the oscillation phase, as a hallmark signature of topology in quantum oscillations. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 469 | Fingerprint of topology in high-temperature quantum oscillations, Part 2 | Guo, Chunyu; Alexandradinata, Aris; Putzke, Carsten; Estry, Amelia; Fan, Feng-Ren; Zhang, Shengnan; Wu, QuanSheng; Yazyev, Oleg; Shirer, Kent; Bachmann, Maja; Bauer, Eric; Ronning, Filip; Shekhar, Chandra; Felser, Claudia; Sun, Yan; Moll, Philip | Here, we propose to utilize the temperature dependence of the frequency, F(T), rather than the oscillation phase, as a hallmark signature of topology in quantum oscillations. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 470 | Pressure Induced Creation and Annihilation of Weyl Points in W0.5Mo0.5Te2 | Karki, Bishnu; Belbase, Bishnu; Acharya, Gang; Singh, Sobhit; Ghimire, Madhav | In this work, by means of the density-functional theory calculations, we study the role of external pressure and Mo substitution in the widely studied WSM T d-WTe 2, i.e., W 0.5Mo 0.5Te 2. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 471 | Polarized Transient Reflectance of Type II Weyl Semimetals WTe2 and NbIrTe4 | Linser, Samuel; Jnawali, Giriraj; Pournia, Seyyedesadaf; Abbasian Shojaei, Iraj; Jackson, Howard; Smith, Leigh; Le, Congcong; Zhang, Fu-Chun; Ortiz, Brenden; Wilson, Stephen | We characterize ultrafast optical anisotropy in type-II Weyl semimetals WTe 2 and NbIrTe 4, using polarized transient reflectance. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 472 | Resonant Non-Linear Photocurrent in Type-II Weyl Semimetal WP2 | Plisson, Vincent; Burch, Kenneth | Here we report on mid-IR photocurrent measurements performed on the type-II Weyl semimetal WP2. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 473 | Electronic Correlations in Nodal-line Semimetals | Shao, Yinming; Rudenko, Alexander; Hu, Jin; Sun, Zhiyuan; Zhu, Yanglin; Moon, Seongphill; Millis, Andrew; Yuan, Shengjun; Lichtenstein, Alexander; Smirnov, Dmitry; Mao, Zhiqiang; Katsnelson, Mikhail; Basov, Dmitri | Here we report on prominent correlation effects in a nodal-line semimetal compound ZrSiSe [2] through a combination of optical spectroscopy and density-functional-theory calculations. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 474 | NMR investigations of nodal-line semimetal ZrSiTe | Tian, Yefan; Zhu, Yanglin; Li, Rui; Mao, Zhiqiang; Ross, Joseph | In this work, we have applied 125Te nuclear magnetic resonance (NMR) spectroscopy combined with density functional theory (DFT) to characterize the electronic structure of a single crystal sample of ZrSiTe. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 475 | Multiple Dirac Nodes and Symmetry Protected Dirac Nodal Lines in Orthorhombic α-RhSi | Mozaffari, Shirin; Aryal, Niraj; Schöenemann,, Rico; Chen, Kuan Wen; McCandless, Gregory; Chan, Julia; Manousakis, Efstratios; Balicas, Luis | We discuss the symmetry analysis, band connectivity along high-symmetry lines using group representations, band structure, the nature of the Dirac points and of a nodal line occurring near εF which is protected by the crystalline symmetry. | Session 39: Dirac and Weyl Semimetals: Materials and Modeling—Type II Weyl Semimetals and Beyond |
| 476 | Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2 | Shi, Ming | Here, using photoemission spectroscopy, we observe that the degeneracy of Bloch bands is already lifted in the paramagnetic phase of EuCd 2As 2. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 477 | Topological Nodal Planes in Magnetic Space Groups | Hirschmann, Moritz; Alpin, Kirill; Wilde, Marc; Dodenhöft, Matthias; Niedermayr, Arthur; Bauer, Andreas; Pfleiderer, Christian; Schnyder, Andreas | In the present work we discuss an extension to two-dimensional nodal features. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 478 | Tunable Berry Curvature Effects Through Volume-wise Magnetic Competition in a Topological Kagome Magnet Co3Sn2S2 | Guguchia, Zurab; Verezhak, Joel; Gawryluk, Dariusz; Tsirkin, Stepan; Yin, Jiaxin; Belopolski, Ilya; Zhou, Huibin; Simutis, Gediminas; Zhang, Songtian; Cochran, Tyler; Chang, Guoqing; Pomjakushina, Ekaterina; Keller, Lukas; Skrzeczkowska, Zuzanna; Wang, Qi; Lei, Hechang; Khasanov, Rustem; Amato, Alex; Jia, Shuang; Neupert, Titus; Luetkens, Hubertus; Hasan, Zahid | Using muon spin-rotation, we present evidence for competing magnetic orders in the kagome lattice of this compound. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 479 | Understanding chemical bonding in adatom configurations on the surface of the magnetic Weyl semi-metal Co3Sn2S2 with machine learning, 3D scanning tunneling spectroscopy, and first-principles calculations | Roccapriore, Kevin; Zou, Qiang; Xue, Rui; Ziatdinov, Maxim; Fu, Mingming; Mandrus, David; Yoon, Mina; Sumpter, Bobby; Gai, Zheng; Kalinin, Sergei | Here we develop a machine learning workflow that combines supervised learning in the spatial domain and unsupervised learning in the energy domain that, with direct comparison to first-principles calculations performed in-tandem, allows an enhanced understanding of the elemental composition and chemical bonding nature of the adatoms and their configurations. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 480 | The magnetic order, tunable spin-canting, and band structure of a candidate Weyl semi-metal | Taddei, Keith; Sanjeewa, Duminda; YIN, LI; Xing, Jie; Dela Cruz, Clarina; Sefat, Athena; Parker, David | In this talk we will discuss the study of one such candidate material, elucidate its magnetic structure, provide a possible mechanism to optimize that structure for the Weyl physics and reveal how the magnetic symmetry tunes the electronic band structure. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 481 | The effects of strain on the topology of EuCd2As2 | Valadkhani, Adrian; Song, Young-Joon; Valenti, Roser | By the analysis with a low-energy effective Hamiltonian, we calculate the topological properties as a function of strain. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 482 | Large Anamolous Hall Effect in New Weyl Semimetal Kagome System: Fe3Sn | Ghimire, Madhav; Belbase, Bishnu; Karki, Bishnu; Ye, Linda; You, Jhih-Shih; Facio, Jorge; Checkelsky, Joseph; Richter, Manuel; Van den Brink, Jeroen | Here, by means of density functional theory calculations, we have investigated the electronic, magnetic and topological properties of layered kagome metal Fe 3Sn. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 483 | Observation of Weyl fermions in a magnetic non-centrosymmetric crystal | Sanchez, Daniel; Chang, Guoqing; Belopolski, Ilya; Lu, Hong; Yin, Jiaxin; Alidoust, Nasser; Xu, Xitong; Cochran, Tyler; Zhang, Xiao; Bian, Yi; Zhang, Songtian; Liu, Yi-Yuan; Ma, Jie; Bian, Guang; Lin, Hsin; Xu, Suyang; Jia, Shuang; Hasan, Zahid | Here we report on the topological electronic properties in the non-centrosymmetric spin-orbit magnet PrAlGe by combining spectroscopy and transport measurements. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 484 | Defects in magnetic Weyl semimetal Co3Sn2S2 | Gai, Zheng; Zou, Qiang; Fu, Mingming; Yoon, Mina; Xue, Rui; Yan, Jiaqiang; Mandrus, David | In this presentation, we use low temperature high magnetic field scanning tunneling microscope, spin polarized STM, and quasiparticle interference (QPI) to study the influence of local defects to the Weyl nodes movement, including magnetic and nonmagnetic vacancies and adatoms. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 485 | Transport and Magnetism in Topological Materials | Checkelsky, Joseph | Here we describe our recent efforts to realize quantum materials in which this interplay manifests itself and discuss concepts of quantum material design that may allow for further exotica to be realized. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 486 | Exploring spin-canting in the Dirac semimetal, Ca1-xNaxMnBi2, with neutron diffraction measurements. | Sapkota, Aashish; Zaliznyak, Igor; Tranquada, John; Petrovic, Cedomir; Xu, Zhijun; Xu, Guangyong; Li, Yangmu | To understand whether the spin-canting is behind the anomalous resistivity bump, we performed neutron diffraction measurements on two members of Ca 1-xNa xMnBi 2, x = 0 and 0.05. | Session 40: Dirac and Weyl Semimetals: Materials and Modeling–Magnetic Weyl Semimetals |
| 487 | New insights into topological semimetals | Cano, Jennifer | I will discuss recent developments starting with the classification of nodal fermions in both magnetic and non-magnetic space groups. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 488 | Topological properties of buckled 2D hoyneycomb group-V elements | Radha, Santosh; Lambrecht, Walter | Here we show that the buckled lowest energy form at the end of this series of topological transitions is a weak topological crystalline insulator (TCI) in the obstructed atomic limit (OAL). | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 489 | Ferromagnetic Weyl Fermions in Two-Dimensional Layered Electride Gd2C | Liu, Shuyuan; Wang, Chongze; Cho, Jun-Hyung | Here, based on first-principles calculations, we discover a time-reversal-symmetry-breaking Weyl semimetal phase in a unique two-dimensional layered ferromagnetic (FM) electride Gd 2C. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 490 | Effect of disorder on the transverse magnetoresistance of Weyl semimetals | Rodionov, Yaroslav; Kugel, Kliment; Aronzon, Boris; Nori, Franco | We study the effect of random potential created by different types of impurities on the transverse magnetoresistance of Weyl semimetals. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 491 | Nonreciprocal Thermal Radiation from Magnetic Weyl Semimetals | Zhao, Bo; Guo, Cheng; Garcia, Christina; Narang, Prineha; Fan, Shanhui | Here we show that the axion electrodynamics in magnetic Weyl semimetals can be used to construct strongly nonreciprocal thermal emitters [3]. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 492 | The nature of the Zeeman effect and field-induced topological semimetals | Dai, Xi | In the present talk, I will propose a new way to classify centrosymmetric metals by studying the Zeeman effect caused by an external magnetic field described by the momentum dependent g-factor tensor on the Fermi surfaces. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 493 | First-Principles Design of Halide-Reduced Electrides with Magnetism and Topological Phases | Yu, Tonghua; Hirayama, Motoaki; Flores Livas, Jose; Nomoto, Takuya; Arita, Ryotaro | In this presentation, we primarily report two families of newly designed electrides, A 2C 2 and A 2Ge ( A= Y, Gd, etc.), both of which turn out to be topological nodal line semimetals in the absence of spin-orbit coupling. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 494 | NdAlSi, a type II magnetic Weyl semimetal | Baidya, Santu; Vanderbilt, David; Gaudet, Jonathan; Yang, Hung-Yu; Tafti, Fazel; Broholm, Collin | We focus on NdAlSi due to its interesting magnetic and electronic properties. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 495 | Twofold degenerate quadruple Weyl nodes in chiral cubic crystals | Zhang, Tiantian; Takahashi, Ryo; Fang, Chen; Murakami, Shuichi | Afterward, a series of LaIrSi-type materials that have the TQW in both their spinless electronic band structure and the phonon spectra will be discussed. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 496 | High-throughput screening for Weyl Semimetals with S4 Symmetry | Gao, Jiacheng; Qian, Yuting; Nie, Si-Min; Wang, Zhijun; Weng, Hongming; Fang, Zhong | In this work, we propose a new topological invariant χ for the systems with S4 symmetry [i.e., the improper rotation S4 (≡ IC4z) is a proper four-fold rotation (C4z) followed by inversion (I)], which can be used to diagnose the Weyl semimetal phase. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 497 | Magnetoresistance from Guiding Center Drift of Two-Dimensional Electrons in a Smooth Disorder Potential | Pozderac, Calvin; Skinner, Brian | Here we address this issue by studying the magnetoresistance of 2D electrons in a smooth random potential, as created, for example, by charged impurities in the substrate. | Session 41: Dirac and Weyl Semimetals: Materials and Modeling–Materials Predictions and Transport Theory |
| 498 | Quantized circular photocurrents in chiral topological semimetals | De Juan, Fernando | In this talk I will describe a surprising topological feature of the photogalvanic response to circularly polarized light: In chiral crystalline materials featuring point-like band crossings known as Weyl nodes, the circular photocurrent is exactly quantized in terms of fundamental constants only. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 499 | The study of nonlinear responses in the chiral Weyl semimetal CoSi | Drueke, Elizabeth; Owen, Rachel; Day, Matthew; Gong, Yiming; Bates, Kelsey; Kerber, Grace; Chen, Lu; Li, Chenghe; Tian, Shangjie; Lei, Hechang; Li, Lu; Cundiff, Steven; Zhao, Liuyan | In this talk, I will present our experimental study of two second order nonlinear effects, SHG and photocurrent generation, in an archetypal chiral Weyl semimetal, CoSi. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 500 | Photocurrent-driven transient symmetry breaking in the Weyl semimetal TaAs | Sirica, Nicholas; Orth, Peter; Scheurer, Mathias; Prasankumar, Rohit | Here, we use femtosecond optical pulses to transiently lower symmetry in the prototypical type-I Weyl semimetal TaAs. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 501 | Optical Hall effect and anomalous dispersion of surface polaritons in Type-I Weyl semimetals | Belyanin, Alexey; Chen, QianFan; Erukhimova, Maria; Tokman, Mikhail; Kutayiah, Ryan; Oladyshkin, Ivan | We theoretically study the bulk and surface polariton modes in Type-I Weyl semimetals with broken time-reversal symmetry. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 502 | Current-induced second harmonic generation in inversion-symmetric Dirac and Weyl semimetals | Takasan, Kazuaki; Morimoto, Takahiro; Orenstein, Joseph; Moore, Joel | In this talk, we will talk about our theoretical study of the SHG in inversion-symmetric Dirac and Weyl semimetals under a DC current which breaks the inversion symmetry by creating a nonequilibrium steady state [1]. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 503 | Photon absorption of two-dimensional non-symmorphic Dirac semimetals | Chakraborty, Amarnath; Bian, Guang; Vignale, Giovanni | We find that the optical absorption coefficient depends strongly on the anisotropy factor and the photon polarization. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 504 | Time-Resolved Pump-Probe and Kerr-Effect Spectroscopy of Collective Lattice Modes and Electronic Relaxation in Chiral Weyl Semimetals | Rai, Manita; Lu, Baozhu; Manna, Kaustuv; Borrmann, Horst; Felser, Claudia; Torchinsky, Darius | In this talk, we describe our time-resolved pump-probe and Kerr effect measurements of these phonon modes in space group 198 compounds and discuss our observations in terms of the electronic Weyl band structure. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 505 | Circular dichroism in the angle-resolved photoemission spectra of the charge density wave Weyl semimetal (TaSe4)2I | Kim, So Yeun; Bielinski, Nina; Zhao, Chengxi; McKay, Robert; Bradlyn, Barry; Shoemaker, Daniel; Mahmood, Fahad | In this work, we explore the band structure of (TaSe 4) 2I in the proximity of Weyl nodes with high momentum resolution laser-based angle-resolved photoemission (ARPES). | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 506 | (TaSe4)2I: A Charge-Density-Wave Topological Semimetal | Shi, Wujun; Wieder, Benjamin J.; Meyerheim, Holger L.; Sun, Yan; Chen, Yulin; Felser, Claudia; Bernevig, Andrei; Wang, Zhijun | (2021)], we demonstrate that the room-temperature phase of (TaSe4) 2I is a Weyl semimetal with 24 pairs of Weyl nodes. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 507 | NMR study of topological chalcogenide ZrTe5 | Tian, Yefan; Ghassemi, Nader; Ross, Joseph | In this work, we describe the results of 125Te NMR measurements vs crystal orientation on an aligned-crystal sample of the topological chalcogenide ZrTe 5. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 508 | Direct Wavefunction Detection of Lattice Vibrations by Inelastic Neutron Scattering | Jin, Zhendong; Hu, Biaoyan; Liu, Yiran; Li, Yangmu; Zhang, Tiantian; Iida, Kazuki; Kamazawa, Kazuya; Kolesnikov, Alexander; Stone, Matthew; Zhang, Xiangyu; Chen, Haiyang; Wang, Yandong; Zaliznyak, Igor; Tranquada, John; Fang, Chen; Li, Yuan | In this talk, we will present the results of our Inelastic Neutron Scattering (INS) experiments on MnSi and CoSi crystals. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 509 | Four-wave mixing in Weyl semimetals | Almutairi, Sultan; Chen, QianFan; Tokman, Mikhail; Belyanin, Alexey | Here we derive the third-order nonlinear optical conductivity of WSMs in the long-wavelength limit and calculate the intensity of the nonlinear four-wave mixing signal as it is transmitted through the WSM film or propagates away from the surface of the material in the reflection geometry. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 510 | Electronic structure study of rare-earth monopnictide DySb | Dimitri, Klauss; Hosen, Md Mofazzel; Dhakal, Gyanendra; Wang, Baokai; Kabir, Firoza; Sims, Christopher; Regmi, Sabin; Singh, Bahadur; Sarkar, Anan; Agarwal, Amit; Bauer, Eric; Ronning, Filip; Bansil, Arun; Neupane, Madhab | In particular, here we present a combined study using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations on DySb. | Session 42: Dirac and Weyl Semimetals: Materials and Modeling–Optical and Spectroscopy |
| 511 | Quantum Hall signature of Weyl orbits in dual-gated Dirac semimetal film | Nishihaya, Shinichi; Uchida, Masaki; Nakazawa, Yusuke; Kriener, Markus; Taguchi, Yasujiro; Kawasaki, Masashi | In this talk, we report Weyl-orbit-induced intrinsic coupling between top and bottom surface states in the quantum Hall regime of a dual-gated Dirac semimetal film. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 512 | Toward the realization of chiral qubit: quantum computing with chirality | Li, Qiang; Kharzeev, Dmitri; Wang, JIGANG | In this talk, we report our investigations into several topological control principles driven by quantum coherence and understanding the time dependence of topological phase transition. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 513 | Magnetic Weyl semimetal Co3Sn2S2 thin flakes with high electron mobility and large anomalous Hall effect | Fujishiro, Yukako; Tanaka, Miuko; Mogi, Masataka; Kaneko, Yoshio; Yokosawa, Takamoto; Kanazawa, Naoya; Minami, Susumu; Koretsune, Takashi; Arita, Ryotaro; Tarucha, Seigo; Yamamoto, Michihisa; Tokura, Yoshinori | In this work [1], we report a synthesis of high-quality thin flakes of magnetic Weyl semimetal Co 3Sn 2S 2 by chemical vapor transport method. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 514 | Importance of interactions for the band structure of the topological Dirac semimetal Na3Bi | Di Bernardo, Iolanda; Collins, James; Wu, Weikang; Zhou, Ju; Yang, Shengyuan; Edmonds, Mark; Fuhrer, Michael | We find that density functional theory methods generally underestimate the electron velocities. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 515 | Energy Dependence of the Circular Photogalvanic Effect in the Weyl Semimetal NbIrTe4 | Pournia, Seyyedesadaf; Jnawali, Giriraj; Linser, Samuel; Abbasian Shojaei, Iraj; Jackson, Howard; Smith, Leigh; Le, Congcong; Zhang, Fu-Chun; Ortiz, Brenden; Wilson, Stephen | We have investigated the Circular Photogalvanic Effect (CPGE) in the orthorhombic ternary compound, NbIrTe 4. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 516 | Proximity Effect Induced Topological Superconductivity in CeBi Thin Films | Huang, Zhao; Lane, Christopher; Yarotski, Dmitry; Taylor, Antoinette; Zhu, Jian-Xin | In this work, we explore the possible emergence of topological superconductivity by sandwiching a CeBi thin film between two conventional superconductors like Niobium. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 517 | Coupling type II Weyl semimetal MoTe2 with a stronger s-wave superconductor: the competition with the inherent bulk superconducting condensate and the disloyal edge mode. | Kim, Stephan; Wang, Wudi; Lei, Shiming; Cava, Robert; Ong, N. Phuan | We report the effects of coupling the type II Weyl semimetal MoTe 2 with an s-wave superconductor that has a much larger superconducting gap. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 518 | Observation of the Dirac Semimetal Phase in MBE-grown ZrTe2 Thin Films with Tunable Source Laser-ARPES | Stanley, Max; Pillsbury, Timothy; Richardella, Anthony; Ou, Yongxi; Zheng, Boyang; Yi, Hemian; Rable, Jeffrey; Reifsnyder Hickey, Danielle; Alem, Nasim; Crespi, Vincent; Chang, Cui-Zu; Samarth, Nitin | Observation of the Dirac Semimetal Phase in MBE-grown ZrTe2 Thin Films with Tunable Source Laser-ARPES | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 519 | Quantum transport in Dirac semimetal Cd3As2 thin films | Xiao, Run; Ghosh, Sayak; Mitra, Arpita; Yanez, Wilson; Pillsbury, Timothy; Fang, Yawen; Chamorro, Juan; Baidya, Santu; Berry, Tanya; Vanderbilt, David; Li, Yi; McQueen, Tyrel; Ramshaw, Brad; Samarth, Nitin | We have used MBE to grow thin films of Cd 3As 2 on GaAs (111)B substrates with a GaSb buffer layer. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 520 | Fabrication and magnetotransport measurements of ZrSiSe/CrGeTe3 heterostructures | Fereidouni, Arash; Basnet, Rabindra; Nabi, Md Rafique Un; Hu, Jin; Churchill, Hugh | We report the fabrication and transport measurements of ZrSiSe/CrGeTe3 heterostructures in which Hall bars are fabricated on thin flakes of ZrSiSe, an exfoliatable topological semimetal. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 521 | Electrical manipulation of a Weyl semimetallic state | Nakatsuji, Satoru | Here we demonstrate the electrical switching of a Weyl semimetal state and its detection by anomalous Hall effect (AHE) [7]. | Session 43: Dirac and Weyl Semimetals: Materials and Modeling–Thin Films and Nanostructures |
| 522 | Effect of exchange-bond randomization in a highly two-dimensional quantum Heisenberg antiferromagnet | Goddard, Paul; Xiao, Fan; Blackmore, William; Huddart, Benjamin; Gomišek, Matjaz; Hicken, Thomas; Baines, Chris; Baker, Peter; Pratt, Francis; Blundell, Stephen; Lu, Helen; Singleton, John; Gawryluk, Dariusz; Turnbull, Mark; Krämer, Karl; Lancaster, Tom | We present an investigation of the effect of randomizing exchange coupling strengths in the S = 1/2 square lattice quasi-two-dimensional quantum Heisenberg antiferromagnet (QHAF) (QuinH) 2Cu(Cl xBr 1−x) 4●2H 2O (QuinH = Quinolinium, C 9H 8N +), with 0 ≤ x ≤ 1. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 523 | Phase Boundary of Diluted Hexaferrites Near the Magnetic Percolation Transition | Khairnar, Gaurav; Lerch, Cameron; Vojta, Thomas | To explain this behavior we employ a classical percolation scenario. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 524 | Demonstrating the Affleck-Kennedy-Lieb-Tasaki spectral gap on 2D degree-3 lattices | Wei, Tzu-Chieh; Pomata, Nicholas | We report results on solving a long outstanding problem—whether the two-dimensional spin-3/2 antiferromagnetic valence-bond model of Affleck, Kennedy, Lieb, and Tasaki (AKLT) possesses a nonzero gap above its ground state. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 525 | The AKLT models on the singly decorated diamond lattice and two degree-4 planar lattices are gapped | Guo, Wenhan; Pomata, Nicholas; Wei, Tzu-Chieh | Here we report on a non-trivial 3D AKLT model which consists of spin-2 entities on the diamond lattice sites and one single spin-1 entity between every neighboring spin-2 site. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 526 | Structural, magnetic and electron-transport properties of Ti2MnAl Heusler alloys | Lehmann, Zachary; Waybright, Jace; Dahal, Bishnu; Huh, Yung; Shand, Paul; Lukashev, Pavel; Kharel, Parashu | Structural, magnetic and electron-transport properties of Ti2MnAl Heusler alloys | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 527 | Quenching of magnetic moments due to defect states hybridization in V doped WS2 | Zheng, Boyang; Wang, Yuanxi; Crespi, Vincent | Quenching of magnetic moments due to defect states hybridization in V doped WS2 | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 528 | Effect of Doping on the Physical Properties of La5Co2Ge3 | Das, Atreyee; Saunders, Scott; Gati, Elena; Slade, Tyler; Budko, Sergey; Canfield, Paul | In order to better understand the nature and possible tunability of this ferromagnetic transition, we report the substitution of Co with Ni, Fe and Rh as well as Ge with Si. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 529 | Thermodynamic and Transport Properties of RCuAs2 Single Crystals (R = Y, La-Nd, Sm, Gd-Yb) | Evans, David; Mun, Eundeok | In this talk we will present physical property measurements for this family and discuss the possible origin of the resistivity minimum by considering the Kondo and RKKY interactions. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 530 | Colossal Magnetoresistance in a Layered Phosphide EuCd2P2 | Wang, Zhi-Cheng; Rogers, Jared; Yao, Xiaohan; Nichols, Renee; Atay, Kemal; Ryan, Philip; Tafti, Fazel | Here we show an enormous CMR at low temperatures in EuCd 2P 2 without manganese, oxygen, mixed valence, or cubic perovskite structure. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 531 | Disorder and Itinerant Magnetism in Full Heusler Pd2TiIn | Qin, Guanhua; Ren, Wei; Singh, David | We use general potential linearized augmented planewave method to reexamine this issue using all electron, relativistic calculations, without shape or frozen core approximations. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 532 | Magnetic Correlations Close to Quantum Critical Point in the Disordered Ferromagnetic Alloys Ni-V Observed with SANS | Adawi, Hind; Bhattarai, Shiva; Gebretsadik, Adane; Lussier, Jean Guy; Schroeder, Almut; Krycka, Kathryn | We present a small-angle neutron scattering (SANS) analysis of the ferromagnetic (FM) alloys Ni 1-xV x where the FM order is destroyed towards a paramagnetic phase by sufficient substitution of Ni by V. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 533 | First-Principles calculations of disorder in Mn-Sb-Te systems | ghosh, Swarnava; Eisenbach, Markus | We present first principles calculations of Mn-Sb-Te using the Locally-Self consistent Multiple Scattering (LSMS) framework, a real space first principles code for scalable first principles density functional theory calculations of materials. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 534 | Influence of mixing the low-valent transition metal atoms Y = Sc, Ti, V, Cr, Mn and Fe on the properties of possible half-metallic Heusler compounds Co1.5Y0.5FeSi | Mahat, Rabin; KC, Shambhu; Karki, Upama; Regmi, Sudhir; Law, JiaYan; Franco, Victorino; Galanakis, Iosif; Gupta, Arunava; LeClair, Patrick | Here, we present a combined experimental and theoretical study of quaternary Heusler alloys Co 1.5Y 0.5FeSi (Y = Sc,Ti,V,Cr,Mn,&Fe) to get a global overview of the electronic, magnetic and mechanical properties. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 535 | Localized Spin-wave Edge Modes in a Tapered V[TCNE]x~2 Thin-film | Hu, Kwangyul; Flatté, Michael | In this presentation, we investigate and report characteristics of dipole interaction induced spin-wave modes in a thin-film of a trapezoidal cross-section. | Session 44: Disordered and Novel Low Dimensional Magnetic Materials |
| 536 | Chiral coupling-induced asymmetric domain wall motion | Liu, Zhentao; Luo, Zhaochu; Dao, Trong Phuong; Heyderman, Laura; Gambardella, Pietro; Hrabec, Aleš | This establishes a versatile method to characterize the chiral coupling in different materials. | Session 45: Domain Walls |
| 537 | Dielectric loss due to soft domain-wall localized electromagnons in cycloidal magnets | Foggetti, Francesco; Artyukhin, Sergey | We use a quasi-1D model Hamiltonian with competing Heisenberg exchange interactions, leading to a spin spiral, and Dzyaloshinskii-Moriya interactions, responsible for magneto-electric coupling. | Session 45: Domain Walls |
| 538 | Anomalous Chiral Exchange Drag in Synthetic Antiferromagnets | Yang, See-Hun | In this talk, I will discuss a new method for delivering spin angular momentum remotely to magnetic entities showing analogues with massive Dirac fermions. | Session 45: Domain Walls |
| 539 | Nonlinear soliton confinement in weakly coupled antiferromagnetic spin chains | Lane, Harry; Stock, Chris; Cheong, Sang-Wook; Demmel, Franz; Ewings, Russell; Kruger, Frank | Using a path integral approach [1], we show that the movement of domain walls in an anisotropic large-spin antiferromagnetic chain can be described by solitons. | Session 45: Domain Walls |
| 540 | Nonlinear Optical Studies of Neel Order and Spin Domains in Antiferromagnetic MnN | Lee, Joongwon; Zhang, Zexuan; Jena, Debdeep; Rana, Farhan | In this work, we use optical second harmonic generation to study the Neel order and spin domains in single-crystal epitaxially-grown MnN. | Session 45: Domain Walls |
| 541 | Magnetic Domain Wall Leaky Integrate-and-Fire Neurons with Shape-Based Configurable Activation Functions | Brigner, Wesley; Hassan, Naimul; Hu, Xuan; Bennett, Christopher; Garcia-Sanchez, Felipe; Marinella, Matthew; Incorvia, Jean Anne; Friedman, Joseph | In this work, we will discuss the implementation of linear and sigmoidal leaking characteristics. | Session 45: Domain Walls |
| 542 | Dynamics of Muliferroic Domain Wall in an External Field | Kawahara, Koji; Tsunetsugu, Hirokazu | We have studied the dynamics of composite DW in GdFeO 3 driven by either magnetic or electric field based on the time-dependent Ginzburg-Landau equations [2]. | Session 45: Domain Walls |
| 543 | Annihilation and control of chiral domain walls with magnetic fields | Karna, Sunil; Marshall, M.; Xie, Weiwei; DeBeer-Schmitt, Lisa; Young, David; Vekhter, I; Shelton, W; Kovács, A.; Charilaou, Michalis; DiTusa, John | Here we present, the first evidence for soliton/soliton and soliton/antisoliton DW in a thin lamella of the hexagonal chiral magnet Mn 1/3NbS 2 that respond asymmetrically to small magnetic fields and exhibit pair-annihilation. | Session 45: Domain Walls |
| 544 | Control of domain wall patterning and anomalous response functions in ferrimagnetic spinels | Kish, Lazar; Thaler, Alexander; Lee, Minseong; Frith, Matthew; Wolin, Brian; Wang, Xu; Zakrzewski, Alexander; Frontzek, Matthias; Littrell, Ken; Budakian, Raffi; Zhou, Haidong; Zapf, Vivien; Aczel, Adam; DeBeer-Schmitt, Lisa; MacDougall, Greg | In this talk, we present new small angle neutron scattering and bulk data on single crystalline MnV2O4 which allow us to directly correlate anomalous inverse magnetoelastic and magnetocapacitance effects with the onset and field response of these mesoscale features. | Session 45: Domain Walls |
| 545 | Magnetic Domain Dynamics in an Insulating Ferromagnet | Tang, Christopher; Silevitch, Daniel; Dahmen, Karin; Rosenbaum, Thomas | Following the approach derived from the ABBM model, we examine the average scaled shape of Barkhausen events and test for drag effects by characterizing the skewness. | Session 45: Domain Walls |
| 546 | Strain Controlled Domain Wall Synapse with Quantized Weights in the Presence of Thermal Noise and Edge Roughness | Misba, Walid Al; Kaisar, Tahmid; Lozano, Mark; Querlioz, Damien; Ross, Caroline; Atulasimha, Jayasimha | We perform micromagnetic simulations to show that energy efficient [1] strain control of domain wall (DW) in a perpendicularly magnetized racetrack can realize a multi-state synapse well suited to neuromorphic computing-based classification tasks. | Session 45: Domain Walls |
| 547 | Degradation of domains with sequential field application | Caballero, Nirvana | In this work, we use a simple scalar-field model which only considers two preferential values for an order parameter, short-range exchange, disorder, and temperature. | Session 45: Domain Walls |
| 548 | Purely Spintronic Perceptron with Unsupervised Learning Enabled by Four-Terminal Domain Wall-Magnetic Tunnel Junction Neuron | Hassan, Naimul; Brigner, Wesley; Bennet, Christopher; Velasquez, Alvaro; Hu, Xuan; Akinola, Otitoaleke; Cui, Can; Garcia-Sanchez, Felipe; Marinella, Matthew; Incorvia, Jean Anne; Friedman, Joseph | We propose a four-terminal domain wall-magnetic tunnel junction (DW-MTJ) neuron that enables the first-ever CMOS-free purely spintronic perceptron with unsupervised learning. | Session 45: Domain Walls |
| 549 | Twistronic structures and moire superlattices in homo- & heterobilayers of transition metal dichalcogenides (TMDs) | Falko, Vladimir | We apply a multiscale modelling approach to study moiré superlattice in twisted homo- and heterobilayers of transition metal dichalcogenides (TMD), taking into account the interlayer hybridisation of the electronic orbital and lattice reconstruction due to stacking-dependent adhesion. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 550 | Enhanced thermoelectricity and steady-state thermodynamics of a quantum dot embedded in networked reservoirs | Taniguchi, Nobuhiko | We theoretically demonstrate how we can improve linear and nonlinear thermoelectric performance (the efficiency and the power) by embedding a dot into a ring geometry. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 551 | Taylor series of Landauer conductance: Towards closed-form solutions | Ramírez, Carlos; Rodríguez, Mauricio; Gomez, Bryan | We present a novel method to calculate the exact Taylor series of the scattering matrix in general multiterminal tight-binding systems to arbitrary order N, which allows us to find the Taylor expansion of Landauer conductance in mesoscopic systems [1]. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 552 | Room Temperature Operation of Donor-Based Atomically Precise Devices | Ivie, Jeffrey; Tracy, Lisa; Mendez, Juan; Gao, Suzey; Anderson, Evan; Schmucker, Scott; Campbell, DeAnna; Scrymgeour, David; Katzenmeyer, Aaron; Ward, Daniel; Lu, Tzu-Ming; Misra, Shashank | To address this, we have developed a MOS compatible counter-doping scheme, providing significant leakage current isolation. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 553 | Transport in Electrostatically Confined Bilayer Graphene Nanostructures | Knothe, Angelika; Falko, Vladimir | I will report on a series of works on electrostatically confined nanostructure in gapped BLG. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 554 | AC photoconductivity of type-II InAs/AlAs1-xSbx multi-quantum well structure | Piyathilaka, Herath; Sooriyagoda, Rishmali; Esmaielpour, Hamidreza; Whiteside, Vincent; Mishima, Tetsuya; Santos, Michael; Sellers, Ian; Bristow, Alan | AC photoconductivity of type-II InAs/AlAs1-xSbx multi-quantum well structure | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 555 | Effect of Electron-Phonon and Electron-Ionized Impurity Interactions on Electronic Transport in Si/Ge Superlattices | Neogi, Sanghamitra; Settipalli, Manoj; Proshchenko, Vitaly | Such modulations are predicted employing the Boltzmann transport equation (BTE) framework with constant relaxation approximation (CRTA). | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 556 | Electron hydrodynamics – microscopic origins and effects of nanoscale geometries | Varnavides, Georgios; Jermyn, Adam; Wang, Yaxian; Vool, Uri; Hamo, Assaf; Yacoby, Amir; Anikeeva, Polina; Narang, Prineha | In this work, we compute temperature-resolved viscosity tensors for a broad range of materials from first principles and identify diagnostic tools for hydrodynamic behavior from microscopic scattering lifetimes. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 557 | " Energy dissipation in electric field driven graphene" | Mansaray, Ishiaka; Li, Jiajun; Han, Jong E | We treat this problem within the nonequilibrium DMFT framework with the Keldysh formalism. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 558 | From Quantum Dot Heat Engines to Hot-Carrier Photovoltaics | Linke, Heiner | I will present our progress towards implementing this principle in heterostructure nanowires. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 559 | Dependence of nonequilibrium electron energy dynamics on electron-electron and electron-phonon interaction strengths | Wilson, Richard; Shi, Xinping; Coh, Sinisa | In this talk, we report on the parametric dependence of the energy relaxation time on the ratio of e-e to e-p interactino strengths. | Session 46: Electron Transport in Nanoscale Devices and Materials |
| 560 | Non-Perturbative Theory of Charge Transport in Crystalline Solids | Carbogno, Christian; Scheffler, Matthias | We present an alternative, non-perturbative ab initio Green-Kubo approach based on a new formulation of the flux viz. polarization. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 561 | Gaussian time-dependent variational principle for the finite-temperature anharmonic lattice dynamics | Lihm, Jae-Mo; Park, Cheol-Hwan | In this presentation, we apply the time-dependent variational principle, a recently emerging tool for studying the dynamical properties of interacting many-body systems, to the anharmonic lattices. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 562 | Phonons of solid atomic Hydrogen with quantum Monte Carlo | Ly, Kevin; Ceperley, David | Here, we calculate the phonons of solid atomic Hydrogen with quantum Monte Carlo (QMC), a feat made possible by the calculation of forces in QMC, highly optimized wavefunctions, and careful attention to statistical error. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 563 | Ab initio calculation of Hall mobility in semiconductors | Ponce, Samuel; Macheda, Francesco; Margine, Elena; Marzari, Nicola; Bonini, Nicola; Giustino, Feliciano | In this talk, we will probe the accuracy limit of ab initio calculations of drift [1] and Hall [2] carrier mobilities that relies on the electron-phonon coupling, within the framework of the Boltzmann transport equation [3] for 10 semiconductors. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 564 | Computing Nonradiative Capture Coefficients from First Principles | Turiansky, Mark; Alkauskas, Audrius; Engel, Manuel; Kresse, Georg; Wickramaratne, Darshana; Shen, Jimmy; Dreyer, Cyrus; Van de Walle, Chris | We will discuss several improvements to the methodology, including a treatment of electron-phonon coupling within the widely used projector augmented-wave method. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 565 | Electron-Phonon Interactions Using Wannier Functions and the Projector-Augmented-Wave Method | Engel, Manuel; Verdi, Carla; Marsman, Martijn; Kresse, Georg | To this end, we present an ab-initio density-functional-theory (DFT) approach for calculating electron-phonon interactions within the projector-augmented-wave (PAW) method. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 566 | From deformation potential extraction to electronic transport simulations: an efficient and practical approach | Li, Zhen; Graziosi, Patrizio; Neophytou, Neophytos | In this work, we present a first-principles framework to compute the thermoelectric properties of materials based on the extraction and use of deformation potentials and then the corresponding scattering rates, which is the middle ground computationally between the constant relaxation time approximation (RTA) and first-principles relaxation time extraction. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 567 | Ab initio calculations of electron-charged defect interactions and low temperature mobility | Lu, I-Te; Zhou, Jin-Jian; Park, Jinsoo; Bernardi, Marco | Here we present a method to calculate these interactions for charged defects and impurities. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 568 | Neural Network Potential for Lattice Dynamics Calculations and Thermal Conductivity Prediction | Gong, Jie; Kim, Hyun-Young; McGaughey, Alan | We address this issue by training a high-dimensional neural network potential to calculate force constants with a training set that is smaller than the required number of calculations. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 569 | Effect of higher-order anharmonicity on the phonon lineshapes in weakly-bonded solids from first principles | Ravichandran, Navaneetha Krishnan | Here we show, using our recently-developed unified first-principles framework, that four-phonon scattering also critically affects the phonon lineshapes of NaCl, typically observed in inelastic neutron and Raman scattering experiments. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 570 | Anharmonic phonon spectra of all four phases of BaTiO3 | Hamze, Ali; Lacivita, Valentina; Wang, Yan; Cho, Jeong-Ju | We apply two such computational methods, compressive sensing lattice dynamics (CSLD) and quantum self-consistent ab intio lattice dynamics (QSCAILD), to all four phases (cubic, tetragonal, orthorhombic, and rhombohedral) of perovskite BaTiO 3, a highly anharmonic crystal with promising device applications, and calculate the phonon dispersions and static dielectric constants as functions of temperature. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 571 | Probing non-equilibrium structural dynamics in low-dimensional and correlated materials using ultrafast diffraction | Sood, Aditya | In this talk, I will discuss the application of ultrafast diffraction techniques to probe structural dynamics in correlated oxides and two-dimensional (2D) materials. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 572 | Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene | Kamencek, Tomas; Wieser, Sandro; Kojima, Hirotaka; Bedoya-Martínez, Natalia; Dürholt, Johannes; Schmid, Rochus; Zojer, Egbert | Thus, approximate simulation approaches are typically employed: density-functional based tight binding (DFTB) or classical force fields (FFs). | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 573 | Phonon-mediated Optical and Electronic Transport Properties of BAs | Bushick, Kyle; Mengle, Kelsey; Chae, Sieun; Deng, Zihao; Kioupakis, Emmanouil | To address this problem, we apply density functional and many body perturbation theory to understand its electronic and optical properties and guide device applications. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 574 | Space-time dependent thermal conductivity in nonlocal thermal transport | Hua, Chengyun; Lindsay, Lucas | In this work, we present a direct solution to the space-time dependent PBE with a linearized collision matrix using an eigendecomposition method. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 575 | An atomistic S-Matrix method for computing boundary scattering amplitudes and predicting the mode-resolved phonon specularity parameter | Ong, Zhun-Yong | In this talk, I describe how the the scattering amplitudes for phonon reflection/transmission and mode-resolved specularity parameter can be determined using the atomistic S-matrix method [2] developed from the Atomistic Green’s Function method [3]. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 576 | Influence of spin-orbit coupling interaction on the electron-phonon renormalized electronic energy levels | Brousseau-Couture, Véronique; Gonze, Xavier; Cote, Michel | We explicitly compute e-p coupling energies and ZPR for binary semiconductors, using density-functional perturbation theory (DFPT), with and without SOC. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 577 | Band convergence and thermoelectric transport properties of p-type PbTe | DSouza, Ransell; Cao, Jiang; Querales-Flores, Jose; Fahy, Stephen; Savic, Ivana | Here we present a first principles model of electron-phonon scattering and thermoelectric transport in the L and Σ valleys of p-type PbTe. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 578 | Understanding the Restoring Force From a Local Bonding Perspective: A First-Principles Picture of Phonons and Elasticity | Ritz, Ethan; Khalsa, Guru; Ko, Hsin-Yu; Distasio, Robert; Benedek, Nicole | We use this approach to explore various perovskite oxides, exploring the chemical origins of elasticity, structural phase transitions, Grüneisen parameters, and thermal expansion properties, and discuss the possibility of enhancing or controlling these properties. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 579 | Phonon anharmonicity and electron-phonon coupling in pure and doped VO2 | Yang, Shan; Budai, John; Bansal, Dipanshu; He, Xing; Manley, Michael; Li, Chen; Hong, Jiawang; Boatner, Lynn; Said, Ayman; Delaire, Olivier | We report new measurements of phonon dispersions in VO2 and doped crystals, as well as DFT simulations of phonon dispersions and spectral functions. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 580 | Polaron effective mass and localization length in cubic materials: degenerate and anisotropic electronic bands | Guster, Bogdan; Melo, Pedro; Verstraete, Matthieu; Brousseau-Couture, Véronique; Cote, Michel; Giantomassi, Matteo; Gonze, Xavier | We go beyond the existing isotropic [3] and non-degeneracy hypotheses, and provide, for polaron effective masses (at the lowest order of perturbation theory), and for localization lengths (variational approach), with multiple phonon modes: (i) the analytical result for the case of anisotropic electronic energy dispersion, with two distinctive effective masses (uniaxial), (ii) an expression for the case of three distinctive axes (ellipsoidal), (iii) numerical simulations for the 3-band degenerate case, applied to III-V and II-VI semiconductor valence bands. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 581 | Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors | Wang, Tianchun; Nomoto, Takuya; Nomura, Yusuke; Shinaoka, Hiroshi; Otsuki, Junya; Koretsune, Takashi; Arita, Ryotaro | We formulate an efficient scheme to perform Migdal-Eliashberg calculation considering the retardation effect from first principles [1]. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 582 | Characterization of Thermal Effects in Wide Bandgap Semiconductor Materials and Devices | Graham, Samuel | In this talk we will discuss advancements in thermal characterization techniques that have allowed new insights into electrothermal behavior in GaN and Ga 2O 3materials and devices. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 583 | R1−xFex (R = Y, Ce, Nd, Sm, and Dy) compounds: Entropy-induced phase stabilization at finite temperature | Xing, Guangzong; Takahiro, Ishikawa; Miura, Yoshio; Miyake, Takashi; Tadano, Terumasa | Motivated by this, we report the dynamical and thermodynamic stability of the binary R 1−xFe x (0< x <1) compounds ( R= Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on density functional theory (DFT). | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 584 | Exposing the hidden influence of selection rules on phonon-phonon scattering by pressure and temperature tuning | Broido, David; Ravichandran, Navaneetha Krishnan | Using ab initio calculations, we show that the hidden influence of selection rules on three-phonon scattering can be exposed through anomalous signatures in the pressure (P) and temperature (T) dependence of the thermal conductivities, k, of certain compounds. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 585 | Polaronic Electron Transport in a Naphthalene Crystal from First Principles | Chang, Benjamin; Zhou, Jin-Jian; Lee, Nien-En; Bernardi, Marco | In this talk, we show that electron transport in a naphthalene crystal in the in-plane molecular directions belongs to the intermediate transport regime. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 586 | Towards temperature-induced topological phase transition in SnTe | Querales-Flores, Jose; Aguado-Puente, Pablo; Dangic, Dorde; Cao, Jiang; Chudzinski, Piotr; Grüning, Myrta; Fahy, Stephen; Savic, Ivana | In this work, the temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe [1], is calculated from first principles [2], including the effect of thermal expansion on the electron-phonon self-energy. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 587 | Nonlinear phononics: origin of lattice anharmonicity in perovskites and strategies for control via pressure and strain | Kaaret, Jeffrey; Khalsa, Guru; Benedek, Nicole | Using theory and first-principles calculations, we investigate how the nonlinear phononics response evolves with pressure and strain in SrTiO 3 and LaAlO 3. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 588 | Classification of materials with phonon angular momentum and microscopic origin of angular momentum | Coh, Sinisa | We group materials into five symmetry classes and determine in which of these classes will phonons generically carry angular momentum. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 589 | Electric field control of phonon angular momentum in BaTiO3 | Moseni, Kevin; Wilson, Richard; Coh, Sinisa | We analyze the interatomic force constants and build a simple effective model to reveal the origin of the anisotropies. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 590 | Breakdown of LO-TO polar splitting in nanowires | Rivano, Norma; Marzari, Nicola; Sohier, Thiabault | We develop an analytical model to describe the relevant physics, and compare it with first-principles simulations in realistic systems as a function of the nanowire diameter. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 591 | Vibrational Angular Momentum in Molecules Driven by Dynamical Effects | Bistoni, Oliviero; Calandra, Matteo; Mauri, Francesco | In this work, we show that also in molecules, under certain conditions, the angular momentum of vibrational modes can be nonzero. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 592 | Computational exploration of Peierls instabilities in 1-dimensional chains through DFT | Derriche, Nassim; Sawatzky, George | In this talk, we focus on the ability of predicting the presence of such instabilities purely through Density Functional Theory (DFT) calculations. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 593 | Origin of unexpectedly low thermal conductivity in AMg2X2 (A = Mg, Ca, Yb, X = Sb, Bi) | Ding, Jingxuan; Lanigan-Atkins, Tyson; Calderon Cueva, Mario; Zevalkink, Alexandra; Delaire, Olivier | Combined with simulations, we highlight the importance of a specific soft Mg-X chemical bond that suppresses phonon group velocities and drastically enlarges the scattering phase-space, enabling the threefold suppression in thermal conductivity. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 594 | Thermoelectric properties of n-type PbTe driven near soft-mode phase transition via lattice expansion | Cao, Jiang; Querales-Flores, Jose; Dangic, Dorde; Fahy, Stephen; Savic, Ivana | We have recently shown that soft transverse optical (TO) phonons play the key role in the high thermoelectric figure of merit (ZT) of PbTe: they strongly suppress the lattice thermal conductivity [1], but do not degrade the electronic transport properties [2]. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 595 | Phonon anharmonicity and structural transitions – neutron scattering and first-principles simulations | Delaire, Olivier | Using a combination of inelastic neutron/x-ray scattering and first-principles simulations, we investigate anharmonic effects on phonons across phase transitions. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 596 | Phonon dispersions of bcc Fe around the Curie temperature from ab initio molecular dynamics | Arteaga Muniz, Valeria; De la Rocha Galán, Adrian; Meraz, Vanessa; Khamala, Bethuel; Ravelo, Ramon; Munoz, Jorge | We performed density functional theory (DFT) molecular dynamics calculations in the Born-Oppenheimer approximation of ferromagnetic and paramagnetic bcc iron at temperatures close to the Curie temperature. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 597 | Phonons and Topology in Chiral Systems | Juneja, Rinkle; Lindsay, Lucas | Phonons and Topology in Chiral Systems | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 598 | Electronic transport properties of ZrS2 induced by electron-phonon scattering: A first principles study | Mori, Hitoshi; Ochi, Masayuki; Kuroki, Kazuhiko | In the present study, we perform DFT calculations and calculate the electronic transport properties by considering the electron-phonon scattering effect using the EPW code [2]. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 599 | Theoretical Spectroscopy of 2D Materials: Exciton-phonon coupling in resonant Raman and in luminescence spectroscopy | Wirtz, Ludger; Paleari, Fulvio; Cudazzo, Pier Luigi; Reichardt, Sven; Molina-Sanchez, Alejandro | We present our methods for the calculation of exciton-phonon coupling via a finite displacement [1] and via a diagrammatic approach [2,3], both using many-body perturbation theory. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 600 | Anharmonic Peierls model in the low electronic density limit | Nocera, Alberto; Sous, John; Feiguin, Adrian; Berciu, Mona | In this talk, we will show (numerically, using DMRG) how such phase separated state is affected by the inclusion of anharmonic terms in the electron-phonon interaction as well as in the phononic potential energy at the Hamiltonian level. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 601 | Optical absorption in gallium oxide | Peelaers, Hartwin; Van de Walle, Chris | We performed a detailed first-principles study of these absorption processes in Ga 2O 3 [1,2], a material with promising applications in high-power devices and UV photodetectors. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 602 | Nonequilibrium phonon distribution in current-driven nanostructures | Chen, Guanxiong; Urazhdin, Sergei | A kinetic model based on the quasi-ballistic escape approximation for the nonequilibrium phonons generated by electron scattering reproduces our main observations. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 603 | Phonon thermodynamics of rare-earth-iron Laves phases below and above the Curie temperature | Gomez, Sofia; Khamala, Bethuel; Munoz, Jorge | We investigated several thermal properties of YFe2, ErFe2 and TbFe2 in the quasiharmonic approximation via both spin-polarized and non-spin polarized density functional theory calculations and obtained phonon dispersions and phonon density of states (DOS) curves below and above the Curie temperature. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 604 | Anomalous softening of LA phonons in Clathrate Ba8Ga16Ge30 | Roy, Susmita; Parshall, Dan; Toberer, Eric; Christensen, Mogens; Reznik, Dmitry | Analysis of the data using the Phonon Explorer software revealed that slope of the longitudinal acoustic branch along the [h 0 0] direction is anomalously reduced and close to that of the transverse acoustic mode, which will decrease the sound velocity and, as a consequence, reduce the thermal conductivity. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 605 | Revisiting the chiral charge-density wave in TiSe2 | Wickramaratne, Darshana; Schaller, Richard; Wiederrecht, Gary; Karapetrov, Goran; Mazin, Igor | We show the nonthermal melting of the CDW phase can be understood by accounting for the impact of an elevated electronic temperature on the atomic atomic structure of the CDW. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 606 | Electronic noise of warm electrons in semiconductors from first-principles | Choi, Alexander; Cheng, Peishi; Minnich, Austin | Here, we report a first-principles theory of electronic noise for warm electrons in semiconductors. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 607 | Ab-initio electronic noise of warm electrons in n-type silicon | Hatanpaa, Benjamin; Choi, Alexander; Cheng, Peishi; Minnich, Austin | Here, we report an ab-initio study of AC transport and fluctuational properties of warm electrons in n-type silicon, using a recently developed numerical approach (arXiv:2009.11395). | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 608 | Electron-phonon interactions in transition metal oxides in the framework of DFT+U | Park, Jinsoo; Zhou, Jin-Jian; Timrov, Iurii; Floris, Andrea; Cococcioni, Matteo; Marzari, Nicola; Bernardi, Marco | Here we develop calculations of e-ph interactions within the framework of Hubbard-corrected density functional perturbation theory (so-called DFPT+U), which can describe the linear response of TMOs and provide an improved treatment of electron self-interactions. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 609 | Ultrafast control of material optical properties via the infrared-resonant Raman effect | Khalsa, Guru; Benedek, Nicole; Moses, Jeffrey | We show that when infrared-active phonons are resonantly excited, the Raman effect may be dominated by direct changes to the lattice polarizability induced by Raman phonons. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 610 | Recent technical developments in the EPW code | Lee, Hyungjun; Poncé, Samuel; Margine, Elena; Giustino, Feliciano | In this talk, we outline the recent technical developments in EPW. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 611 | Finite temperature electronic properties of diamond-like carbon materials | Kundu, Arpan; Govoni, Marco; Ceriotti, Michele; Gygi, Francois; Galli, Giulia | We present an approach to compute electron-phonon coupling where the electronic structure is treated from first principles, e.g. at the DFT level of theory, and nuclear quantum effects are incorporated using either path-integral molecular dynamics or molecular dynamics with a quantum thermostat [1]. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 612 | Gauge invariance of heat and charge transport coefficients | Baroni, Stefano | In this talk I will review these concepts and report on some key applications of them to liquids and glasses. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 613 | Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors | Sohier, Thibault; Gibertini, Marco; Verstraete, Matthieu | To obtain the screened interaction we develop a novel approach to combine the electrostatic response of any heterostructure, based on the response of the individual layers computed within density-functional perturbation theory. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 614 | Superconductivity in La2Ni2In | Maiwald, Jannis; Mazin, Igor; Gurevich, Alexander; Aronson, Meigan | In this talk we will report 1 on the physical properties of single crystaline La 2Ni 2In. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 615 | Thermodynamics of the Invar Transition: Phonons vs. Magnetism | Haegeli Lohaus, Stefan; Guzman, Pedro; Bernal, Camille; Shen, Guoyin; Alp, Esen Ercan; Fultz, Brent | We revisit the classic Fe-Ni invar system (Fe64Ni36) to explore the underlying interactions between phonons and magnetism. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 616 | Energy dissipation mechanisms during the formation of charged defect centers | Yuan, Shuaishuai; Bevan, Kirk | In this work, we theoretically study the lattice relaxation process associated with charged defect formation in a model halide. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 617 | High field transport and hot electron noise in GaAs from first principles | Cheng, Peishi; Choi, Alexander; Minnich, Austin | Here, we report a first-principles approach to compute the spectral noise power of a hot electron gas with no adjustable parameters. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 618 | Phonon RIXS theory for a mobile electron | Bieniasz, Krzysztof; Johnston, Steven; Berciu, Mona | We apply the Momentum Average (MA) Green’s function technique to the problem of phonon RIXS calculations, in order to improve on the widely utilized treatment derived from a localised electron theory, while avoiding the finite size issues inherent in exact diagonalization. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 619 | Phonon frequencies from path integral quantum correlators in strongly anharmonic systems | Morresi, Tommaso; Vuilleumier, Rodolphe; Casula, Michele | In this work we propose a zero-time Kubo-correlator, built upon path integral Molecular Dynamics trajectories, which yields very accurate anharmonic renormalizations of phonon frequencies. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 620 | FDPML study of phonon scattering and localization in 2D nanoparticulates. | Chowdhury, Ongira; Feser, Joseph | In this talk, we will show progress towards understanding scattering from composites with randomly distributed embedded nanoparticles over a wide range of volume fractions. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 621 | Simulation method for thermoelectric transport in complex bandstructure bipolar materials | Graziosi, Patrizio; Neophytou, Neophytos | We present a computational method to compute the transport coefficients in bipolar complex bandstructure materials. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 622 | Oxidation states, Thouless’ pumps, and nontrivial transport in nonstoichiometric electrolytes | Pegolo, Paolo; Grasselli, Federico; Baroni, Stefano | We show that the topological requirements that allow these conditions to be broken are the same that would determine a Thouless’ pump mechanism if the system were subject to a suitably defined time-periodic Hamiltonian. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 623 | Ultrafast Photoinduced Structural Phase Transition in Strained Ca2RuO4 | LNU, Anita; Gorobtsov, Oleg; Nair, Hari; Schreiber, Nathaniel; Ruf, Jacob P; Shen, Kyle; Schlom, Darrell; Singer, Andrej | Here, we have studied the metal-insulator transition (MIT) of a strained Ca 2RuO 4 thin film. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 624 | Orbital hybridization and Negative Gruneisen parameters of bcc-based intermetallic FeTi at high pressure | Khamala, Bethuel; Munoz, Jorge | In this talk, we show experimental measurements of the phonon density-of-states curves performed via nuclear-resonant inelastic x-ray scattering in a diamond-anvil cell (DAC) at pressures up to 55 GPa and x-ray diffraction also in a DAC at pressures up to 25 GPa that are consistent with the volume range of the calculated negative Gruneisen parameters, as well as an analysis of the calculated force constants, frozen-phonons, charge densities, and band structures that preliminarily point towards orbital hybridization as the origin of the observed negative Gruneisen parameters. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 625 | Quantifying Uncertainty in First-Principles Predictions of Molecular Vibrational Frequencies, Phonon Properties, and Thermal Conductivity | McGaughey, Alan; Parks, Holden; Kim, Hyun-Young; Viswanthan, Venkat | We present a robust method for quantifying the uncertainty in molecular vibrational frequencies, phonon properties, and thermal conductivities predicted from density functional theory calculations using the BEEF-vdW exchange-correlation (XC) functional. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 626 | Electron-phonon drag enhancement of transport properties from fully coupled ab initio Boltzmann formalism | Protik, Nakib; Kozinsky, Boris | We present a combined and self-consistent treatment of electron and phonon transport by performing ab initio calculations of the fully coupled Boltzmann transport equations of the two carriers. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 627 | CDW phases of rare-earth Tritellurides from first principles | Denchfield, Adam; Park, Hyowon; Littlewood, Peter | In this work, we perform the Fermi surface, the charge susceptibility, and phonon calculations in RTe3 based on DFT and DFPT methods. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 628 | Phonon linewidths as measures of anharmonicity in different materials | Saunders, Claire; Fultz, Brent | We report a comparative analysis of experimental phonon linewidths from literature and our own inelastic neutron scattering results for Si, NaBr, FeGe 2, and Cu 2O. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 629 | Longitudinal and Transverse Dispersion in Liquids from Elementary Excitations | Fullmer, Alexander; Raj, Anant; Eapen, Jacob | In this work, we extend our recent methodology of using elementary waves that can unambiguously identify phonons along a specified wavevector in an atomistic system to an aperiodic liquid system. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 630 | Improvements to the Frequency Domain Perfectly Matched Layer (FDPML) method for fast and large scale phonon transport simulation in nanostructures | Feser, Joseph; Kakodkar, Rohit | We describe two improvements that now allow for larger computational domain sizes with reduced solution time (1) we describe an MPI approach that is scalable in both memory and time, allowing the method to be used for extremely large simulation domains, for which we show the example of composites with embedded nanoparticles as a useful application case. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 631 | State-of-the-Art Matrix-Product-State Methods for Lattice Models with Large Local Hilbert Spaces and Without Number Conservation | Stolpp, Jan; Koehler, Thomas; Manmana, Salvatore; Jeckelmann, Eric; Heidrich-Meisner, Fabian; Paeckel, Sebastian | Here, we describe and compare three state-of-the-art MPS methods each of which exploits a different approach to tackle the computational complexity. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 632 | First principles simulations of phonon-assisted indirect optical properties of common SiC polytypes | Zhang, Xiao; Kioupakis, Emmanouil | In our study, we apply density functional perturbation theory and maximally localized Wannier functions to evaluate and interpolate the electron-phonon coupling matrix elements in order to investigate phonon-assisted optical absorption in five common SiC polytypes. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 633 | Quasi-harmonic temperature dependent elastic constants from first principles | Malica, Cristiano; Dal Corso, Andrea | We present our implementation of the temperature dependent elastic constants (EC) in the thermo_pw software, a driver of the Quantum ESPRESSO routines for the calculation of material properties. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 634 | Lattice dynamics of body-centered cubic Zr and FeTi from scratch | De la Rocha Galán, Adrian; Meraz, Vanessa; Garcia, Armando; Khamala, Bethuel; Tang, Yu-Hang; De Jong, Wibe; Munoz, Jorge | Lattice dynamics of body-centered cubic Zr and FeTi from scratch | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 635 | Spin-lattice coupling in the classical invar alloy from first principles | Heine, Matthew; Hellman, Olle; Broido, David | We present a method for treating magnetic systems and use it to investigate the anomalously low thermal expansion of the classical Invar alloy, Fe 0.65Ni 0.35. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 636 | Search for high thermal conductivity materials among boron/carbon/nitrogen compounds | Li, Chunhua; Heine, Matthew; Broido, David | Motivated by these findings, we present results of a first principles-based computational search for high thermal conductivity among several hundred compounds composed of combinations of B, C, and N. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 637 | Implementation, validation and applications of electron-phonon calculations to large systems | Yang, Han; Govoni, Marco; Galli, Giulia | We generalize to extended systems a method recently developed [1] to carry out electron-phonon calculations, in which the dielectric matrix is represented in terms of dielectric eigenpotentials [2]. | Session 47: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |
| 638 | Equilibrium exciton insulator and exciton quasi-condensation in semiconductor atomic double layers | Mak, Kin Fai | In this talk, I will present direct thermodynamic evidence for an equilibrium exciton insulator in TMD double layers. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 639 | Interlayer exciton polarons in a MoSe2/WSe2 heterostructure | Brotons-Gisbert, Mauro; Campbell, Aidan; Baek, Hyeonjun; Watanabe, Kenji; Taniguchi, Takashi; Gerardot, Brian | In this work, we report the observation of interlayer (rather than intralayer) exciton (IX) polarons in the low-temperature photoluminescence of a gate-tunable MoSe 2/WSe 2 heterostructure. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 640 | Equilibrium exciton insulator in semiconductor atomic double layers | Ma, Liguo; Nguyen, Phuong; Wang, Zefang; Watanabe, Kenji; Taniguchi, Takashi; Shan, Jie; Mak, Kin Fai | We provide direct thermodynamic evidence for an equilibrium exciton insulator in TMD double layers. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 641 | Electrical generation of equilibrium exciton fluid in semiconductor atomic double layers | Nguyen, Phuong; Ma, Liguo; Wang, Zefang; Watanabe, Kenji; Taniguchi, Takashi; Shan, Jie; Mak, Kin Fai | Here we report the electrical generation of an equilibrium interlayer exciton fluid in WSe 2-hBN-MoSe 2 double layers. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 642 | Interlayer excitons in the heterostrain induced moire of heterobilayer transition metal dichalcogenides | Zheng, Huiyuan; Zhai, Dawei; Yao, Wang | Here we investigate the optical properties of interlayer excitons in heterobilayer transition metal dichalcogenides where moire pattern is introduced by the uniaxial heterostrain, in comparison with that introduced by twisting. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 643 | Enhancing exciton DOLP by scattering valley excitons in mono- and few-layer MoS2 | Gupta, Garima; Majumdar, Kausik | We observe that impurity scattering degrades DOLP in clean MoS 2 with low defect emission but significantly enhances it when MoS 2 has huge defect emission. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 644 | Localization of interlayer excitons in nanoscale wrinkles investigated by nano-PL and nano-Raman spectroscopies | Darlington, Thomas | Here, I will show advanced near-field optical characterization of localized ILE’s in a MoSe 2-WSe 2-Au heterostructure. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 645 | Multiple vibrational resonances and Franck-Condon palisades in the low temperature photocurrent spectrum of interlayer excitons | Barati, Fatemeh; Arp, Trevor; Su, Shanshan; Lake, Roger; Song, Justin; Rudner, Mark; Aji, Vivek; Gabor, Nathaniel | Here we report the emergence of strong exciton-phonon coupling in an atomically thin heterostructure composed of WSe 2 and MoSe 2. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 646 | Separating electron-hole pairs: photocurrent imaging of interlayer exciton dissociation in van der Waals heterojunctions | Kistner-Morris, Jedediah; Arp, Trevor; Gabor, Nathaniel | We report optoelectronic transport imaging studies of WS 2-MoSe 2 heterojunctions over a range of device layer thickness. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 647 | Davydov Splitting and Evolution of Molecular Excitons in Two-Dimensional PTCDA Crystals | Kim, Dogyeong; Ryu, Sunmin | In this work, single and few-layer PTCDA (perylene-3,4,9,10-tetracarboxylic dianhydride) crystals were grown on hexagonal BN by self-limited vapor assembly. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 648 | Intralayer moiré exciton states in transition metal dichalcogenide heterostructures: a GW-BSE study | Naik, Mit; Chan, Yang-hao; Li, Zhenglu; Ong, Chin Shen; Da Jornada, Felipe; Louie, Steven | Using this method, we study the twist-angle dependence of the absorption spectrum of intralayer excitons in the WS 2/WSe 2 moiré superlattice. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 649 | Probing interlayer excitons in transition-metal dichalcogenide heterostructures using time- and angle-resolved photoemission spectroscopy | Karni, Ouri; Barre, Elyse; Sahoo, Chakradhar; Man, Michael; Madéo, Julien; Georgaras, Johnathan; Ribeiro, Henrique; O’beirne, Aidan; Al-Mahboob, Abdullah; Abdelrasoul, Mohamed; Chan, Nicholas; Karmakar, Arka; Pareek, Vivek; Winchester, Andrew; Kim, Bumho; Watanabe, Kenji; Taniguchi, Takashi; Barmak, Katayun; Da Jornada, Felipe; Heinz, Tony; Dani, Keshav | In this talk, we present our direct observation of the full momentum-space image of ILXs in a WSe 2/MoS 2 heterostructure using time-resolved, angle-resolved photoemission spectroscopy. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 650 | Luminescence anomaly of dipolar valley excitons in homobilayer semiconductor moiré superlattices | Yu, Hongyi; Yao, Wang | We find that the spatial texture of layer configuration results in a luminescence anomaly of the moiré trapped excitons, where a tiny displacement by interactions dramatically increases the brightness and changes polarization from circular to linear. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 651 | Ground and excited state exciton polarons in monolayer MoSe2 | Yan, Jun; Goldstein, Thomas; Wu, Yueh-Chun; Chen, Shao-Yu; Taniguchi, Takashi; Watanabe, Kenji; Varga, Kalman | Using hexagonal boron nitride encapsulated monolayer MoSe2, we study the impact of charge density tuning on the A and B series of exciton Rydberg states, including A:1s, A:2s, B:1s, and B:2s. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 652 | Phonon-exciton Interactions in WSe2 under a quantizing magnetic field | Miao, Shengnan; Li, Zhipeng; Wang, Tianmeng; Li, Yunmei; Zhang, Chuanwei; Shi, Sufei | In this talk, I will discuss our exploration of the phonon–exciton interaction in monolayer WSe2 in the regime of Landau quantization. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 653 | Room temperature exciton modulation by surface acoustic wave in monolayer WSe2 | Datta, Kanak; Li, Zidong; Lyu, Zhengyang; Taniguchi, Takashi; Watanabe, Kenji; Deotare, Parag | Here, we investigate the photoluminescence from monolayer WSe 2 at room temperature under strong piezoelectric field generated by surface acoustic wave in lithium niobate (LiNbO 3). | Session 48: Excitonic and Photonic Behavior in 2D – |
| 654 | Waveguiding valley excitons in a homogeneous monolayer through dielectric-patterning of substrate | Yang, Xu-Chen; Yu, Hongyi; Yao, Wang | Here we show that dielectric patterning of the substrate can be exploited to realize waveguide of the exciton in the longitudinal branch, leaving the massive transverse branch unaffected. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 655 | Long-lived populations of momentum- and spin-indirect excitons in monolayer WSe2 | Chen, Shao-Yu; Pieczarka, Maciej; Wurdack, Matthias; Estrecho, Eliezer; Taniguchi, Takashi; Watanabe, Kenji; Yan, Jun; Ostrovskaya, Elena; Fuhrer, Michael | Here, we show long-lived dense populations of the X K and the D excitons by performing time-resolved photoluminescence spectroscopy using a streak camera. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 656 | Ultrafast Pump-Probe Nano-Imaging of Coupled Exciton-Phonons Dynamics and Interfacial Substrate Dissipation of WSe2 | Johnson, Samuel; Nishida, Jun; Chabal, Peter; Raschke, Markus | We present ultrafast visible-pump, infrared-probe nano-imaging and -spectroscopy, of monolayer and bulk WSe 2 on diamond, gold, and SiO 2 substrates. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 657 | Fermi Liquid Theory Sheds Light on “Hot” EHL in 1L-MoS2 | Wilmington, Ryan; Ardekani, Hossein; Rustagi, Avinash; Bataller, Alexander; Kemper, Alexander; Younts, Robert; Gundogdu, Kenan | In this work we developed a methodology for analyzing the spectral evolution of the photoluminescence of suspended 1L-MoS 2 during the EHL phase transition by using Fermi liquid theory. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 658 | Multiparticle Excitations, Spin-orbit Coupling, and Magnetism in the Photophysics of Quasi 2D Semiconductors | Louie, Steven | Using the ab initio many-body interacting Green’s function approach, we investigate manifestations of these interactions in several atomically thin 2D materials. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 659 | Enhanced multiexciton formation by an electron-hole plasma in 2D semiconductors | Strasbourg, Matthew; Johns, Cory; Noble, Zoe; Yanev, Emanuil; Darlington, Thomas; Schuck, P. James; Hone, James; Borys, Nicholas | Using photoluminescence action spectroscopy of monolayer WSe 2, we find an enhancement of multiexciton formation with increasing excitation energy. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 660 | Determination of scattering lifetime of the bright excitonic state in twisted bilayer graphene via resonant Raman spectroscopy | DeCapua, Matthew; Wu, Yueh-Chun; Yan, Jun | We use a reflection contrast technique to quickly identify this resonance, then follow up with Raman scattering measurements to track the evolution of the intensity of the graphene Raman G peak, corresponding to the E 2G phonon. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 661 | Dynamic Exciton Spectra in WSe2-MoSe2 Moire Crystals | Embley, Jacob; Choi, Junho; Tran, Kha; Kim, Dong Seob; Taniguchi, Takashi; Watanabe, Kenji; Ueno, Keiji; Li, Xiaoqin (Elaine) | Dynamic Exciton Spectra in WSe2-MoSe2 Moire Crystals | Session 48: Excitonic and Photonic Behavior in 2D – |
| 662 | Direct measurement of interlayer exciton absorption in MoSe2/WSe2 heterostructures | Barre, Elyse; Karni, Ouri; O’beirne, Aidan; Ribeiro, Henrique; Kim, Bumho; Watanabe, Kenji; Taniguchi, Takashi; Barmak, Katayun; Da Jornada, Felipe; Refaely-Abramson, Sivan; Heinz, Tony | In this work, we present direct measurements of the ILX absorption resonances in MoSe 2/WSe 2 heterostructures for different twist angles using an electromodulation technique. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 663 | Enhanced Photoluminescence in Encapsulated TFSI treated MoS2 | Tyson, Kurt; Godfrey, James; Fraser, James; Knobel, Robert | Here we demonstrate significantly enhanced photoluminescence (PL) up to an order of magnitude in MoS 2 using trifluoromethansulfonimide (TFSI) acid treatment. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 664 | Vallytronics and excitonics in 2D materials | Heinz, Tony | Vallytronics and excitonics in 2D materials | Session 48: Excitonic and Photonic Behavior in 2D – |
| 665 | Valley-selective Rydberg Excitons in Monolayer WSe2 Revealed by Magneto-photocurrent Spectroscopy | Wang, Tianmeng; Li, Zhipeng; Li, Yunmei; Lu, Zhengguang; Miao, Shengnan; Lian, Zhen; Smirnov, Dmitry; Zhang, Chuanwei; Shi, Sufei | Here, we employ helicity-resolved magneto-photocurrent spectroscopy to identify Rydberg exciton states up to 11s in monolayer WSe 2, from which the exciton binding energy and exciton radius can be extracted accurately. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 666 | Itinerant spin and valley ferromagnetism in rhombohedral trilayer graphene (Part I) | Xie, Tian; Zhou, Haoxin; Ehrets, James; Spanton, Eric; Taniguchi, Takashi; Watanabe, Kenji; Serbyn, Maksym; Ghazaryan, Areg; Berg, Erez; Young, Andrea | In the following two talks we report the observation of ferromagnetism in rhombohedral (ABC-stacked) trilayer graphene. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 667 | Itinerant spin and valley ferromagnetism in rhombohedral trilayer graphene (Part II) | Zhou, Haoxin; Xie, Tian; Ehrets, James; Spanton, Eric; Taniguchi, Takashi; Watanabe, Kenji; Serbyn, Maksym; Ghazaryan, Areg; Berg, Erez; Young, Andrea | Using low magnet field quantum oscillations and tilted field magnetocapacitance, we classify the competing ferromagnetic states by their spin- and valley symmetry breaking. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 668 | Interferences of electrostatic moiré potentials and bichromatic superlattices of electrons and excitons in transition metal dichalcogenides | Tong, Qingjun; Chen, Mingxing; Xiao, Feiping; Yu, Hongyi; Yao, Wang | Here we reveal that the moiré potential landscapes in the TMDs heterostructures have an electrostatic origin from the spontaneous charge transfer across the heterointerfaces dependent on the atomic registry. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 669 | Voltage-controlled long-range propagation of indirect excitons in MoSe2/WSe2 heterostructure | Fowler-Gerace, Lewis; Choksy, Darius; Butov, Leonid | We present long-range IX propagation with 1/e IX luminescence decay distances reaching 13 microns in MoSe 2/WSe 2 heterostructure despite predicted moiré potentials. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 670 | Probing correlated insulating states in twisted transition metal dichalcogenide heterostructures | Xu, Yang; Liu, Song; Rhodes, Daniel; Watanabe, Kenji; Taniguchi, Takashi; Hone, James; Elser, Veit; Mak, Kin Fai; Shan, Jie | We propose a series of charge-ordered states at commensurate filling fractions that range from generalized Wigner crystals to charge density waves. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 671 | Valley-selective optical Stark effect of exciton-polaritons in monolayer WS2 | LaMountain, Trevor; Nelson, Jovan; Lenferink, Erik; Amsterdam, Samuel; Murthy, Akshay; Marks, Tobin; Dravid, Vinayak; Hersam, Mark; Stern, Nathaniel | Here, we demonstrate valley-selective control of polariton energies in WS 2 using the optical Stark effect. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 672 | Excitonic effects in optical-field-driven quasi 2D materials from time-dependent GW approach | Chan, Yang-hao; Qiu, Diana; Da Jornada, Felipe; Louie, Steven | Using a newly developed real-time, non-equilibrium Green function method within the adiabatic GW approximation, we show that, for non-centrosymmetric 2D semiconductors, excitonic effects give rise to a strong DC current, the so-called shift current, upon even sub-bandgap frequency CW light illumination through a second-order nonlinear optical process. | Session 48: Excitonic and Photonic Behavior in 2D – |
| 673 | Exciton localization and multiexciton enhancement in single-layer WSe2 | Borys, Nicholas | By combining powerful optical techniques such as nano-optical and low-temperature photoluminescence spectroscopies, deep insight can be gained at these scales on how the excitonic properties of 2D materials produce, for instance, new quantum functionalities. | Session 49: Excitons in Nanoscale Structures and Systems |
| 674 | Moiré pattern of interference dislocations and superfluidity in condensate of indirect excitons | Leonard, Jason; Hu, Lunhui; High, Alexander; Hammack, Aeron; Wu, Congjun; Butov, Leonid; Campman, Ken; Gossard, Arthur | In this work, we present a new mechanism – the moiré effect, which leads to the appearance of dislocations in interference patterns. | Session 49: Excitons in Nanoscale Structures and Systems |
| 675 | Optical excitations in poly(p-phenylene vinylene) polymer crystals in the GW plus Bethe-Salpeter equation approach | Zhao, Fangzhou; Chan, Yang-hao; Li, Zhenglu; Louie, Steven | We investigate the optical absorption spectra and excitons in the poly(p-phenylene vinylene) (PPV) from first-principles by the GW plus Bethe-Salpeter equation (GW-BSE) approach to include relevant many-body effects. | Session 49: Excitons in Nanoscale Structures and Systems |
| 676 | Modeling Interlayer Exciton Trapping in Two-dimensional Heterostructures with Discrete, Random-walks | Morrow, Darien; Ma, Xuedan | [3] Using a discrete, random-walk model, we simulate trapping of IXs in traps of varying depth, density, and shape to explore the experimentally relevant parameter space for efficient trapping of IXs. | Session 49: Excitons in Nanoscale Structures and Systems |
| 677 | Dipolar Attraction and Repulsion Between Indirect Excitons | Choksy, Darius; Xu, Chao; Fogler, Michael; Butov, Leonid; Norman, Justin; Gossard, Arthur | We examine the attractive and repulsive dipolar interaction between indirect excitons (IXs) formed by electrons and holes in separated layers. | Session 49: Excitons in Nanoscale Structures and Systems |
| 678 | Strain induced quantum Hall phenomena of excitons in graphene | Berman, Oleg; Kezerashvili, Roman; Lozovik, Yurii; Ziegler, Klaus | We predict quantum Hall phenomena for excitons such as the Integer and Fractional Quantum Hall effects, and the state of composite fermions at ν = 1/2 in a mono and double layer of gapped graphene under strain induced gauge pseudomagnetic field. | Session 49: Excitons in Nanoscale Structures and Systems |
| 679 | Direct Visualization of Exciton Transport in Semiconductor Quantum Dot Nanostructures Using Time-Resolved Super-Resolution Microscopy | Dunlap, Megan; Ryan, Duncan; Goodwin, Peter; Werner, James; Hollingsworth, Jennifer; Gelfand, Martin; Van Orden, Alan | This technique has been used to image semiconductor quantum dot (QD) nanostructures composed of single QD emitters that interact via resonance energy transfer. | Session 49: Excitons in Nanoscale Structures and Systems |
| 680 | Dipole Interactions Between Localized Interlayer Excitons | Srivastava, Ajit | Dipole Interactions Between Localized Interlayer Excitons | Session 49: Excitons in Nanoscale Structures and Systems |
| 681 | Momentum-dependent Resonant Inelastic X-ray Spectroscopy of Anatase TiO2 Thin Films on LaAlO3 (001) | Shin, Kidae; Lee, Sangjae; Marcaud, Guillaume; Pelliciari, Jonathan; Li, Jiemin; Bisogni, Valentina; Jarrige, Ignace; Ahn, Charles; Walker, Frederick | We employ resonant inelastic X-ray scattering (RIXS) to characterize excitons and phonons in anatase TiO2 thin films grown on LaAlO3 (001) using molecular beam epitaxy. | Session 49: Excitons in Nanoscale Structures and Systems |
| 682 | Exciting transport properties of Ta2NiSe5 | Vu, Dung; Scudder, Michael; Goldberger, Joshua; Heremans, Joseph P | Both N and k are reported here for the first time and we describe the magnetic field dependence of these quantities. | Session 49: Excitons in Nanoscale Structures and Systems |
| 683 | Presaturation phase in the frustrated ferro-antiferromagnet Pb2VO(PO4)2 | Landolt, Florian; Bettler, Simon; Yan, Zewu; Gvasaliya, Severian; Zheludev, Andrey; Mishra, Sanu; Sheikin, Ilya; Kraemer, Steffen; Horvatić, Mladen; Gazizulina, Alsu; Prokhnenko, Oleksandr | In this talk the full H-T phase diagram, determined by means of magnetization, torque, NMR and high field neutron diffraction experiments, are presented and properties of the presaturation phase are discussed [2]. | Session 50: Exotic Magnetic Orders and Excitations |
| 684 | Quantum phases diagram of the the Shastry-Sutherland compound SrCu2(BO3)2 at high magnetic field and high pressure | Shi, Zhenzhong; Dissanayake, Sachith; Graf, David; Corboz, Philippe; Silevitch, Daniel; Dabkowska, Hanna; Rosenbaum, Thomas; Mila, Frederic; Haravifard, Sara | Here, we report a comprehensive study of the quantum phase diagram of the plaquette state by tuning the pressure and magnetic field, using a highly sensitive magnetization measurement technique. | Session 50: Exotic Magnetic Orders and Excitations |
| 685 | Decay and renormalization in S=1 antiferromagnet Ba2FeSi2O7 | Zhang, Hao; Do, Seunghwan; Williams, Travis; Hong, Tao; Garlea, Vasile; Jang, Tae-Hwan; Park, Jae-Hoon; Christianson, Andy; Batista, Cristian | By applying a generalized linear spin wave theory with one-loop corrections, we reproduce the observed decay and the renormalization of the different modes. | Session 50: Exotic Magnetic Orders and Excitations |
| 686 | Spectral signatures of magnon interactions in antiferromagnets in high fields | Keselman, Anna; Balents, Leon; Starykh, Oleg | In this talk I will discuss signatures of interactions between magnons that show up in the dynamical spin correlations of antiferromagnets in presence of a magnetic field, focusing on the high magnetization regime. | Session 50: Exotic Magnetic Orders and Excitations |
| 687 | Quantum antiferromagnets in the XY limit | PAL, SANTANU; Sharma, Prakash; Changlani, Hitesh; Pujari, Sumiran | We apply the general principle of exact coloring GSS to long-range magnetic order on the triangular and extend it to unfrustrated bipartite lattices where the ES corresponds to a two-coloring ground state (GS). | Session 50: Exotic Magnetic Orders and Excitations |
| 688 | A series of magnon crystals appearing under ultrahigh magnetic fields in a kagomé antiferromagnet | Okuma, Ryutaro; Nakamura, Daisuke; Okubo, Tsuyoshi; Miyake, Atsushi; Matsuo, Akira; Kindo, Koichi; Tokunaga, Masashi; Kawashima, Naoki; takeyama@issp.u-tokyo.ac.jp, Shojiro; Hiroi, Zenji | We propose that these quantum states can be interpreted as crystallizations of emergent magnons localized on the hexagon of the kagomé lattice. | Session 50: Exotic Magnetic Orders and Excitations |
| 689 | Frustration-driven marginal phase transition at finite temperature in an Ising model in one dimension | Yin, Weiguo | The Ising model, with simple short-range interactions between constituents (e.g., spins), is a basic mathematical model in statistical mechanics for describing phase transitions in various many-body systems. | Session 50: Exotic Magnetic Orders and Excitations |
| 690 | Two-photon magnetic resonance as detector of magnon pairs and spin nematic orders | Sato, Masahiro; Morisaku, Yoshitaka | Proposing an efficient experimental way of detecting spin-nematic (SN) order is important to deepen the understanding of spin nematicity and frustrated magnetism. | Session 50: Exotic Magnetic Orders and Excitations |
| 691 | Dynamics of a fractal set of 1st order phase transitions and comparison to XPCS data in Lu2CoMnO6 | Carr, Adra; Bowlan, John; Mazzoli, Claudio; Barbour, Andi; Hu, Wen; Wilkins, Stuart; Walker, Colby; Ding, Xiaxin; Kim, Jonghyuk; Lee, Nara; Choi, Youngjai; Lin, Shi-Zeng; Sandberg, Richard; Zapf, Vivien | The Axial Next Nearest Neighbor Ising model predicts a fractal (infinite) set of phases with incommensurate wave vectors that are separated by 1st order phase boundaries. | Session 50: Exotic Magnetic Orders and Excitations |
| 692 | A zoo of presaturation phases in novel quantum ferro-antiferromagnets. | Zheludev, Andrey; Bettler, Simon; Bhartiya, Vivek; Flavian Blasco, Daniel; Hayashida, Shohei; Landolt, Florian; Povarov, Kirill; Yan, Zewu | A zoo of presaturation phases in novel quantum ferro-antiferromagnets. | Session 50: Exotic Magnetic Orders and Excitations |
| 693 | Observation of additional magnetic modulation vectors in the element Neodymium | Suriya Arachchige, Hasitha; DeBeer-Schmitt, Lisa; May, Andrew; Parker, David; Bleuel, Markus; Pokharel, Ganesh; Rai, Binod; Paddison, Joseph; Tian, Wei; Matsuda, Masaaki; Liu, Yaohua; Mandrus, David; Batista, Cristian; Christianson, Andrew | Here we report the observation of a new set of magnetic modulation vectors through small angle neutron scattering (SANS) and single-crystal neutron diffraction measurements. | Session 50: Exotic Magnetic Orders and Excitations |
| 694 | In plane strained Barium Titanate thin films directly integrable on Silicon | Reynaud, Marc; Chen, Pei-Yu; Kwon, Sunah; Kim, Moon; Ekerdt, John G.; Posadas, Agham; Demkov, Alexander | Here, we present a method for the growth of single crystal BTO films that are entirely in plane and strain tunable. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 695 | Hybrid Molecular Beam Epitaxy of Ge-based Oxides | Liu, Fengdeng; Truttmann, Tristan; Lee, Dooyong; Nunn, William; Jalan, Bharat | Here, we present the use of germanium tetraisopropoxide (GTIP) as a precursor for hybrid MBE of Ge-containing compounds. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 696 | Hybrid Molecular Beam Epitaxy of DyTiO3 Films | Lee, Dooyong; Yue, Jin; Tangi, Malleswararao; Yun, Hwanhui; Ghosh, Supriya; Hameed, Sajna; Joe, Joseph; Freeland, John; Leighton, Chris; Greven, Martin; Mkhoyan, K.; Jalan, Bharat | In this study, we demonstrate the first hybrid molecular beam epitaxy growth of DTO films on LaAlO 3(001) and DyScO 3(110) substrates. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 697 | Strontium Stannate as an Ultra-Wide Bandgap Semiconductor | Truttmann, Tristan; Zhou, Jin-Jian; Lu, I-Te; Kumar Rajapitamahuni, Anil; Liu, Fengdeng; James, Richard; Bernardi, Marco; Jalan, Bharat | This talk establishes SrSnO 3 (SSO) as an outstanding UWBG semiconductor. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 698 | Novel MBE Approach for Highly Conducting Epitaxial RuO2 Films | Nunn, William; Yue, Jin; Kamath Manjeshwar, Anusha; Jalan, Bharat | Here we show a new hybrid MBE approach that circumvents these issues by supplying a metal-organic compound containing Ru for the growth of RuO 2. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 699 | Growth and Electronic Transport in SrRuO3 Films Grown Via a Novel Hybrid MBE Approach | Kamath Manjeshwar, Anusha; Truttmann, Tristan; Yue, Jin; Nunn, William; Jalan, Bharat | Here, we report a novel MBE approach with scalable growth rates for the growth of (110) O SrRuO 3 on (001) SrTiO 3. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 700 | Hybrid Molecular Beam Epitaxy Growth of Sr2RuO4 Films | Choudhary, Rashmi; Truttmann, Tristan; Yue, Jin; Nunn, William; Jalan, Bharat | In this talk, we will present a novel molecular beam epitaxy (MBE) growth strategy for the growth of high quality Sr 2RuO 4 films that utilizes an effusion cell for Sr, a chemical precursor for Ru, and a radio-frequency (RF) plasma to supply oxygen. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 701 | In-situ Oxide Substrate Preparation by Long-wavelength Laser Heating | Braun, Wolfgang; Boschker, Hans; Smink, Sander; Kim, Dong Yeong; Smart, Thomas; Osman, Rezgar; Mannhart, Jochen | We demonstrate that by using a ~10 µm laser substrate heating system that we have developed, typical oxide substrates can be heated with high precision to any temperature below their melting point. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 702 | Thermal Laser Evaporation for the Growth of Oxide Films | Kim, Dongyeong; Smart, Thomas; Boschker, Hans; Smink, Sander; Osman, Rezgar; Mannhart, Jochen; Braun, Wolfgang | In the presentation we reveal that TLE is well suited for the growth of high-quality oxide films, reporting on the growth and characterization of a spectrum of binary transition metal oxides films deposited by TLE. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 703 | Epitaxial Antiperovskite/Perovskite Heterostructures for Materials Design | Rzchowski, Mark | Epitaxial Antiperovskite/Perovskite Heterostructures for Materials Design | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 704 | Remote Epitaxy of SrTiO3 using Hybrid Molecular Beam Epitaxy | Yoon, Hyojin; Truttmann, Tristan; Choudhary, Rashmi; Su, Qun; Li, Ruixue; Saraswat, Vivek; Manzo, Sebastian; Koester, Steven; Arnold, Michael; Kawasaki, Jason; Jalan, Bharat | In this talk, we will discuss the remote epitaxy approach for the growth of SrTiO 3 (STO) films on different substrates using hybrid molecular beam epitaxy (MBE). | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 705 | Thermal Laser Epitaxy | Boschker, Hans; Smart, Thomas; Kim, Dong Yeong; Smink, Sander; Osman, Rezgar; Mannhart, Jochen; Braun, Wolfgang | We have developed a new thin-film deposition technique that is especially suited to the growth of oxide heterostructures with atomic precision. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 706 | Deterministic influence of substrate-induced oxygen vacancy diffusion on Bi2WO6 thin film growth | Das, Saikat; Ohkubo, Tadakatsu; Kasai, Shinya; Kozuka, Yusuke | We propose that large oxide-ion conductivity of Bi 2WO 6 facilitates diffusion of oxygen vacancies from the substrate during the film growth, accelerating the evaporation of volatile Bismuth (Bi), which hinders the epitaxial growth. | Session 51: Extreme Heteroepitaxy and Novel Growth Methods Including Hybrid MBE and Laser Thermal Evaporation |
| 707 | Orbital-selective Mottness in ladder iron chalcogenides | Dagotto, Elbio | Here, I will review results using density matrix renormalization group (DMRG) applied to multiorbital Hubbard models. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 708 | Enhancement of superconducting transition temperature in electrochemically etched FeSe/LaAlO3 films | Shikama, Naoki; Sakishita, Yuki; Nabeshima, Fuyuki; Katayama, Yumiko; Ueno, Kazunori; Maeda, Atsutaka | We investigated the gate voltage dependence of T c in electrochemically etched FeSe films. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 709 | Se diffusion into SrTiO3 substrate in monolayer FeSe/SrTiO3 | O’Sullivan, Samantha; Kang, Ruizhe; Gardener, Jules; Akey, Austin; Matt, Christian; Hoffman, Jenny | Here we characterize the atomic structural and chemical composition of the FeSe/STO interface using transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS). | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 710 | Complex conductivity of the FeSe1-xTex films | Kurokawa, Hodaka; Nakamura, Sota; Jiahui, Zhao; Shikama, Naoki; Sakishita, Yuki; Sun, Yue; Nabeshima, Fuyuki; Imai, Yoshinori; Kitano, Haruhisa; Maeda, Atsutaka | Since the magnetic penetration depth, λ(> 400 nm) of Fe(Se,Te) is longer than the typical thickness of the film (~100 nm), we combined the coplanar-waveguide-resonator- and cavity-perturbation techniques to evaluate both the real and imaginary part of σ. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 711 | Spectroscopic-imaging STM studies on lightly Te-doped FeSe | Hanaguri, Tetsuo; Matsuura, Kohei; Sugimura, Yuichi; Shibauchi, Takasada | To investigate the roles of individual Te dopants on such electronic properties, we performed spectroscopic-imaging STM on lightly Te doped FeSe. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 712 | Raman Study of Cooper Pairing Instabilities in (Li1 − xFex)OHFeSe | He, Ge; Li, Dong; Jost, Daniel; Baum, Andreas; Shen, Peipei; Dong, Xiaoli; Zhao, Zhongxian; Hackl, Rudi | Here, we studied the electronic Raman spectra of (Li 1-xFe x)OHFeSe as a function of light polarization and temperature. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 713 | Visualizing nematic instability and suppression of superconductivity in Fe(Te,Se) | Zhao, He; Li, Hong; Dong, Lianyang; Xu, Binjie; Schneeloch, John; Zhong, Ruidan; Fang, Minghu; Gu, Genda; Harter, John; Wilson, Stephen; Wang, Ziqiang; Zeljkovic, Ilija | Here, we use scanning tunneling microscopy and spectroscopy to visualize the electronic nematic transition in FeTe 1-xSe x across xc. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 714 | Superconductivity enhancement of FeSe films on substrates with and without Ti-O bonds | Peng, Rui | Superconductivity enhancement of FeSe films on substrates with and without Ti-O bonds | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 715 | The high-temperature superconductivity and coexistence of the bulk and surface electronic states of FeSe1-xSx induced by in-situ electron doping | MacFarquharson, Kylie; Reiss, Pascal; Haghighirad, Amir-Abbas; Kim, Timur; Coldea, Amalia | Here, we explore the effect of surface potassium doping of a tetragonal bulk FeSe 1-xS x superconductor. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 716 | High-pressure electronic phase diagrams in FeSe1-xTex | Mukasa, Kiyotaka; Matsuura, Kohei; Qiu, Mingwei; Saito, Mikihiko; Sugimura, Yuichi; Otani, Muku; Ishida, Kousuke; Onishi, Yugo; Mizukami, Yuta; Hashimoto, Kenichiro; Gouchi, Jun; Kumai, Reiji; Uwatoko, Yoshiya; Shibauchi, Takasada | In this study, we focus on FeSe 1-xTe x in which selenium is substituted by tellurium. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 717 | Tuning the ground state of iron based superconductors by uniaxial strain | Panja, Soumendra; Topping, Craig; Yim, Chi Ming; Trainer, Christopher; Croitori, Dorina; Tsurkan, Vladimir; Loidl, Alois; Wahl, Peter; Rost, Andreas | In our research programme, we have explored the magnetic and superconducting phase diagram under uniaxial strain along [110] crystallographic direction of FeTe. | Session 52: Fe-Based Superconductors: Iron Chalcogenides |
| 718 | Effects of correlations on the electronic structure and pairing in Fe-chalcogenides | Kreisel, Andreas | Here, I present some examples how spin-fluctuations and nonlocal correlation effects determine the electronic structure in Fe based superconductors [1] and lead to orbitally selective decoherence. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 719 | Effect of hydrostatic pressure and uniaxial stress on the competing phases in iron-based superconductors | Gati, Elena; Xiang, Li; Budko, Sergey; Canfield, Paul | In this talk, we focus on new insights into the phase relation under pressure [1] of two members, FeSe and BaFe 2As 2, from specific heat [2] and elastoresistance measurements [3] made under hydrostatic pressures up to ~ 2.5 GPa. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 720 | Suppression of superconducting parameters in magnetic layered superconductors by correlated quasi-two-dimensional magnetic fluctuations | Koshelev, Alexei | Motivated by physics of RbEuFe 4As 4, we consider a layered magnetic superconductor in which a magnetic transition takes place inside a superconducting state and the exchange interaction between superconducting and magnetic subsystems is weak. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 721 | Effect of electron irradiation on the magnetic properties of EuFe2(As1−xPx)2 ferromagnetic superconductor | Ghimire, Sunil; Cho, Kyuil; Konczykowski, Marcin; cavani, olivier; Tanatar, Makariy; Tamegai, Tsuyoshi; Prozorov, Ruslan | Effect of electron irradiation on the magnetic properties of EuFe2(As1−xPx)2 ferromagnetic superconductor | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 722 | Magnetic anisotropy from strain-induced dislocations in correlated electron systems | Pal, Mainak; Bettmann, Laetitia; Kreisel, Andreas; Hirschfeld, Peter | Here we investigate a simple microscopic model of a strain-induced dislocation in the presence of electronic correlations, which create defect states that can drive magnetic anisotropy of this kind, if spin orbit interaction is present. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 723 | Dynamical Magnetism in Superconducting and Non-Superconducting 11 Iron Chalcogenides | Zaliznyak, Igor; Li, Yangmu; Savici, Andrei; Garlea, Vasile; Xu, Zhijun; Gu, Genda; Tranquada, John | Here, we present polarized neutron scattering studies of magnetic dynamics in Fe 1+yTe 1-xSe x samples with and without superconductivity. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 724 | Two types of magnetic shape-memory effects in Fe1+yTe | Roessler, Sahana; Koz, Cevriye; Wang, Zhaosheng; Skourski, Yurii; Doerr, Mathias; Kasinathan, Deepa; Rosner, Helge; Schmidt, Marcus; Schwarz, Ulrich; Roessler, Ulrich; Wirth, Steffen | Here we present a detailed experimental study of Fe 1+yTe (y = 0.11 and 0.12) using pulsed magnetic fields up to 60 T. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 725 | New Investigations of Iron Pnictides Using Zero-Field Nuclear Magnetic Resonance | Ansari, Jaafar; Mazin, Igor; Sauer, Karen | We present calculations of the signal’s polarization, as well as the Rabi frequency, when HF and EFG are comparable to reveal the additional information afforded by such studies. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 726 | STM/S study of surface reconstruction and atomic defects on iron-based superconductors | Ge, Zhuozhi; Zou, Qiang; Fu, Mingming; Sanjeewa, Liurukara; Sefat, Athena; Gai, Zheng | Here, we systematically investigated the surface of low-temperature cleaved parent and doped BaFe 2As 2 superconductors by scanning tunneling microscopy/spectroscopy (STM/S). | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 727 | Disorder-Induced Universalily of Hole-doped 122-Type Pnictide Superconductors Phase Diagrams | Chmaissem, Omar; Stadel, Ryan; Taddei, Keith; Khalyavin, Dmitry; Manuel, Pascal; Lapidus, Saul; Osborn, Raymond; Rosenkranz, Stephan | We find that the C 4 phase is confined to regions in which the As-Fe-As bond angle is close to that of a perfect tetrahedron and that the T N’s of the SDW and C 4 phases are linked by a scaling equation consistent with a common origin as itinerant nesting instabilities. | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 728 | Sulfur-induced magnetism in iron-chalcogenide thin films | Nabeshima, Fuyuki; Kawai, Yuma; Shikama, Naoki; Sakishita, Yuki; suter, andreas; Park, Sang Eun; Adachi, Tadashi; Maeda, Atsutaka | Sulfur-induced magnetism in iron-chalcogenide thin films | Session 53: Fe-Based Superconductors: Magnetism and Electronic Correlations |
| 729 | Nanoscale decoupling of electronic nematicity and structural anisotropy in FeSe thin films | Ren, Zheng; Li, Hong; Zhao, He; Sharma, Shrinkhala; Wang, Ziqiang; Zeljkovic, Ilija | Here we discover that electronic nematicity can be locally decoupled from the underlying structural anisotropy in strain-engineered thin films of iron-selenide (FeSe). | Session 54: Fe-Based Superconductors: Nematicity |
| 730 | NMR Studies of Anisotropy in FeSe | Vinograd, Igor; Wang, Zhipan; Edwards, Sarah; Kissikov, Tanat; Byland, Journey; Taufour, Valentin; Curro, Nicholas | We report 77Se NMR spectra and relaxation rates for a high quality single crystal as a function of field orientation and temperature. | Session 54: Fe-Based Superconductors: Nematicity |
| 731 | Anomalous transport and magnetotransport of the nematic superconductors FeSe1-xSx | Coldea, Amalia; Bristow, Matt; Humphries, Oliver; Reiss, Pascal; Zajicek, Zachary; Haghighirad, Amir-Abbas; McCollam, Alix | Here, we present magnetotransport behaviour of the superconducting FeSe 1−xS x across a nematic phase transition probed in magnetic fields up to 38T. | Session 54: Fe-Based Superconductors: Nematicity |
| 732 | Impact of nematicity on the relationship between antiferromagnetic fluctuations and superconductivity in FeSe0.91S0.09 under pressure | Rana, Khusboo; Xiang, Li; Wiecki, Paul; RIBEIRO, RAQUEL DE; Gorgen Lesseux, Guilherme; Böhmer, Anna E.; Bud’ko, Sergey L.; Canfield, Paul; Furukawa, Yuji | We will present the findings of our high pressure NMR and resistivity study on FeSe0.91S0.09 system [1] demonstrating that this relationship changes with the presence/absence of nematicity and also that C4 symmetric antiferromagnetic correlations are better in enhancing Tc than C2 symmetric counterparts. | Session 54: Fe-Based Superconductors: Nematicity |
| 733 | Suppression of long range magnetic order accompanying structural transition in TbFeAs1-xPxO | Stadel, Ryan; Khalyavin, Dmitry; Manuel, Pascal; Zhang, Qiang; Krogstad, Matthew; Phelan, Daniel; Osborn, Raymond; Rosenkranz, Stephan; Chmaissem, Omar | We report the results of neutron scattering on powder samples of TbFeAs1-xPxO. | Session 54: Fe-Based Superconductors: Nematicity |
| 734 | Nonlinear elasto-Hall effect in Co-doped BaFe2As2 | Malinowski, Paul; Jiang, Qianni; Shi, Yue; Liu, Zhaoyu; Chu, Jiun-Haw | In this work we present a new transport coefficient, the elasto-Hall coefficient, which is the response of the Hall coefficient to externally applied strain. | Session 54: Fe-Based Superconductors: Nematicity |
| 735 | Nematic fluctuations in iron-based superconductors BaFe2(As1-xPx)2 | Liu, Zhaoyu; Jiang, Qianni; Shi, Yue; Fei, Zaiyao; Malinowski, Paul; Sanchez, Joshua; Mutch, Joshua; Ryan, Philip; Kim, Jong-Woo; Xu, Xiaodong; Chu, Jiun-Haw | In this talk, I will present a detailed study of the nematic fluctuations of BaFe 2(As 1-xP x) 2 using the elastoresistivity measurement. | Session 54: Fe-Based Superconductors: Nematicity |
| 736 | Imaging Nematic Transitions in Iron-Pnictide Superconductors with a Quantum Gas | Yang, Fan; Taylor, Stephen; Edkins, Stephen; Palmstrom, Johanna; Fisher, Ian; Lev, Benjamin | We conduct simultaneous and spatially resolved measurements of both bulk and surface manifestations of nematicity via transport and structural deformation channels, respectively. | Session 54: Fe-Based Superconductors: Nematicity |
| 737 | Hidden antiferro-nematic order in Fe-based superconductor BaFe2As2 and NaFeAs above TS | Onari, Seiichiro; Kontani, Hiroshi | To explain this long-standing mystery, we propose the emergence of antiferro-bond (AFB) order with the antiferro wavevector q=(0,π) at T=T *, by which the characteristic phenomena below T * are satisfactorily explained [1]. | Session 54: Fe-Based Superconductors: Nematicity |
| 738 | Local structural study of Fe1.1Te using pair distribution function techniques | Karki, Bhupendra; Alfailakawi, Alaa; Frandsen, Benjamin; Neuefeind, Joerg; Everett, Michelle; Freelon, Byron | Here, we used the neutron pair distribution function (PDF) techniques to study the local structure of Fe 1.1Te above and below the structural transition temperature. | Session 54: Fe-Based Superconductors: Nematicity |
| 739 | Specific Heat and the Gap Structure of a Nematic Superconductor, application to FeSe | Islam, Kazi Ranjibul; Chubukov, Andrey; Böker, Jakob; Eremin, Ilya | Specifically, we address three issues: (i) the relation between the angular dependence of the gap in the mixed s+d state, induced by nematicity, and orbital transmutation of low-energy fermionic excitations, (ii) interplay between contributions from different orbitals to the jump of C v (T) at a superconducting T c and to the temperature dependence of the specific heat below T c, and (iii) the jump of C v (T) at a potential transition at T c1 < T c from an s+d state to s + e iα d state that breaks time-reversal symmetry. | Session 54: Fe-Based Superconductors: Nematicity |
| 740 | Strain-tuned metamagnetic transition in EuFe2As2 | Sanchez, Joshua J; Fabbris, Gilberto; Choi, Yongseong; Shi, Yue; Malinowski, Paul; Liu, Jian; Mazin, Igor; Kim, Jong-Woo; Ryan, Philip; Chu, Jiun-Haw | Here we make a measurement of these critical fields by combining x-ray magnetic circular dichroism with in-situ tunable uniaxial stress and applied magnetic field. | Session 54: Fe-Based Superconductors: Nematicity |
| 741 | A local structure perspective on iron pnictides and chalcogenides: Insights gained from pair distribution function analysis | Frandsen, Benjamin | Here, I will present recent PDF investigations of several representative families of iron-based superconductors. | Session 54: Fe-Based Superconductors: Nematicity |
| 742 | Specific Heat and Critical Behavior in BaFe2(As1-xPx)2 | Moir, Camilla; Riggs, Scott; Galvis, Jose; Giraldo-Gallo, Paula; Chu, Jiun-Haw; Walmsley, Philip; Fisher, Ian; Shekhter, Arkady; Boebinger, Greg | By applying magnetic fields up to 35 T, we are able to suppress superconductivity and reveal the normal state of overdoped BaFe 2(As 1-xP x) 2. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 743 | Suppression of superconductivity by anisotropic strain near a nematic quantum critical point | Malinowski, Paul; Jiang, Qianni; Sanchez, Joshua; Mutch, Joshua; Liu, Zhaoyu; Liu, Jian; Ryan, Philip; Kim, Jong-Woo; Chu, Jiun-Haw | Here 1, using electrical transport, magnetic susceptibility, and x-ray diffraction measurements, we show that anisotropic strain, the conjugate field of nematicity, reduces the T c of the iron pnictide superconductor Ba(Fe 1-xCo x) 2As 2. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 744 | Dynamical nematic susceptibility from spin excitation anisotropy in quantum critical iron pnictides* | Liu, Chia-Chuan; Abrahams, Elihu; Si, Qimiao | Using this identity, we introduce a scaling procedure to determine the dynamical nematic susceptibility in the quantum critical regime, and illustrate the procedure for the case of the optimally Ni-doped BaFe2As2 [3]. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 745 | Unconventional Dynamical Scaling close to a Nematic Quantum Critical Point | Reiss, Pascal; Graf, David; Haghighirad, Amir-Abbas; Vojta, Thomas; Coldea, Amalia | Here, we report an unusual scaling relation of the magnetoresistivity in the iron-based superconductor FeSe 0.89S 0.11 when tuned to its nematic quantum critical point under hydrostatic pressure. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 746 | Prediction of Double-Weyl Nodes in the Iron-based Superconductor CaKFe4As4 | Heinsdorf, Niclas; Christensen, Morten Holm; Iraola, Mikel; Zhang, Shang-Shun; Birol, Turan; Batista, Cristian; Fernandes, Rafael; Valenti, Roser | By combining group-theoretical symmetry analysis, low-energy model calculations, and ab-initio simulations, we predict the presence of a pair of magnetic-field induced Weyl nodes close to the Fermi level in the iron-based superconductor CaKFe 4As 4. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 747 | Nearly quantized conductance plateau of vortex zero mode in an iron-based superconductor | Zhu, Shiyu; Kong, Lingyuan; Cao, Lu; Chen, Hui; Papaj, Michal; Du, Shixuan; Xing, Yuqing; Liu, Wenyao; Wang, Dongfei; Shen, Chengmin; Yang, Fazhi; Schneeloch, John; Zhong, Ruidan; Gu, Genda; Fu, Liang; Zhang, Yu-Yang; Ding, Hong; Gao, Hongjun | By using variable-tunnel-coupled scanning tunneling spectroscopy, we studied tunneling conductance of vortex bound states on FeTe 0.55Se 0.45 superconductors. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 748 | Spatially dispersing Yu-Shiba-Rusinov states in the unconventional superconductor FeTe0.55Se0.45 | Chatzopoulos, Damianos; Cho, Doohee; Bastiaans, Koen; Steffensen, Gorm; Bouwmeester, Damian; Akbari, Alireza; Gu, Genda; Paaske, Jens; Andersen, Brian; Allan, Milan P. | We model the newly introduced tip-gating scenario within the single-impurity Anderson model and find good agreement to the experimental data. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 749 | Nematic and Antiferromagnetic Quantum Criticality in a Multi-Orbital Hubbard Model for Iron Pnictides | Hu, Wenjun; Chen, Lei; Hu, Haoyu; Yu, Rong; Lai, Hsin-Hua; Tocchio, Luca; Becca, Federico; Si, Qimiao | Here [1] we study this problem within a multi-orbital Hubbard model containing both the Hubbard and Hund’s interactions, by a variational Monte Carlo method based on Jastrow-Slater wave functions that allow for a non-perturbative treatment of the electron correlations. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 750 | STM study of Quantum phase transition in LiFe1-xCoxAs | Multer, Daniel; Yin, Jiaxin; Zhang, Songtian Sonia; Dai, Guangyang; Zhao, Yuanyuan; Kreisel, Andreas; Macam, Gennevieve; Wu, Xianxin; Miao, Hu; Andersen, Brian; Shumiya, Nana; Litskevich, Maksim; Cheng, Zijia; Yang, Xian; Cochran, Tyler; Chang, Guoqing; Belopolski, Ilya; Xing, Lingyi; Gao, Yi; Chuang, Feng-chuan; Lin, Hsin; Wang, Ziqiang; Jin, Changqing; Bang, Yunkyu; Hasan, Zahid | We use scanning tunneling microscopy (STM) to image the electronic impact of Co atoms on the ground state of the LiFe 1-xCo xAs system. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 751 | Half-integer level shift of vortex bound states in an iron-based superconductor | Kong, Lingyuan; Zhu, Shiyu; Papaj, Michal; Chen, Hui; Cao, Lu; Isobe, Hiroki; Xing, Yuqing; Liu, Wenyao; Wang, Dongfei; Fan, Peng; Sun, Yujie; Du, Shixuan; Schneeloch, John; Zhong, Ruidan; Gu, Genda; Fu, Liang; Gao, Hongjun; Ding, Hong | Here, we report a detailed scanning tunnelling spectroscopy study of a FeTe 0.55Se 0.45 single crystal and show that this material hosts two distinct classes of vortex. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 752 | Quantum oscillations in the high-Tc tetragonal phase of FeSe1-xSx tuned by applied hydrostatic pressure | Zajicek, Zachary; Reiss, Pascal; Graf, David; Haghighirad, Amir-Abbas; Coldea, Amalia | We present a quantum oscillations study in magnetic fields up to 45T under applied hydrostatic pressure up to 22kbar and determine the evolution of the Fermi surface and electronic correlations inside the high-Tc tetragonal phase. | Session 55: Fe-Based Superconductors: Quantum Criticality and Topology |
| 753 | Superconductivity and phonon self-energy effects in Fe1+yTe0.6Se0.4 | Wu, Shangfei; Lee, Alexander; Blumberg, Girsh; Almoalem, Avior; Feldman, Irena; Kanigel, Amit | Here, we present polarization-resolved Raman spectroscopic study of the multi-band superconductor Fe1+yTe0.6Se0.4 with Tc=14K. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 754 | Low-energy-plasmon enhanced High-transition-temperature superconductivity in monolayered FeSe on SrTiO3 | Wei, Tong; Zhang, Zhenyu | Here we reveal the vital role of the interfacial optical plasmon mode in mediating electron pairing, which so far has been overlooked for this unique system. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 755 | Retention of metastable superconductivity in FeSe up to 24 K at ambient by pressure quenching | Deng, Liangzi; Bontke, Trevor; Dahal, Rabin; Gao, Bin; Wu, Zheng; Gooch, Melissa; Chen, Tong; Dai, Pengcheng; Chu, Ching | We have chosen the sc FeSe and non-sc Cu-doped FeSe as model compounds to test this possibility. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 756 | Tuning stoichiometry and its impact on superconductivity of monolayer and multilayer FeSe on SrTiO3 | Liu, Chong; Zou, Ke | We offer an easy and time-saving treatment method compared to the many hours of annealing. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 757 | Design and discovery of CaKRu4P4: a new member of the generalized 1144 structure. | Xu, Mingyu; Palasyuk, Olena; Budko, Sergey; Song, Boqun; Ho, Kai-Ming; Canfield, Paul | In this presentation this idea was extended to similar, phosphorus-based 122 compounds with large Δc and small Δa values, in particular CaKRu 4P 4, whose stability was recently predicted by first principle calculations [2]. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 758 | Interplay between spin-vortex crystal magnetic order and superconductivity in transition-metal doped CaKFe4As4 | Wilde, John M.; Tian, Wei; Xu, Mingyu; Li, Bing; Ueland, Benjamin G.; Böhmer, Anna E.; Meier, William; Bud’ko, Sergey L.; Goldman, Alan I.; McQueeney, Robert J.; Canfield, Paul C.; Kreyssig, Andreas | Employing single-crystal neutron diffraction data we show that the AFM order is a non-collinear, commensurate structure with a hedgehog spin-vortex crystal (SVC) arrangement within the Fe planes and a simple AFM stacking perpendicular to them. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 759 | Tuning London penetreation depth anisotropy with Disorder in the CaKFe4As4 Superconductor | Torsello, Daniele; Bekaert, Jonas; Ummarino, Giovanni; Gozzelino, Laura; Gerbaldo, Roberto; Tanatar, Makariy; Canfield, Paul; Prozorov, Ruslan; Ghigo, Gianluca | We report on the anisotropic behavior of the London penetration depth of CaK(Fe 1−xNi x) 4As 4 (CaK1144), discussing how it relates to its electronic structure and how it can be tuned by disorder to match specific requirements for applications. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 760 | Heat transport study of KFe2As2 in precisely oriented magnetic field. Effect of controlled disorder | Tanatar, Makariy; Metz, Tristin; Timmons, Erik; Liu, Yong; Lograsso, T.; Wang, Xiangfeng; Konczykowski, Marcin; cavani, olivier; Samokhin, Kirill; Prozorov, Ruslan; Paglione, Johnpierre | Heat transport study of KFe2As2 in precisely oriented magnetic field. Effect of controlled disorder | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 761 | Local and Global measurements of London Penetration Depth in Inhomogeneous Superconductors | Joshi, Kamal; Setterberg, William; Nusran, Naufer; Ghimire, Sunil; Cho, Kyuil; Tanatar, Makariy; Budko, Sergey; Canfield, Paul; Prozorov, Ruslan | We compare LPD from the global tunnel diode resonator (TDR) technique [1] with the local values obtained by using NV-centers in diamond optical magnetometry [2]. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 762 | Vortex-Nernst and Diamagnetism in Iron-based Superconductor Fe1+yTe1-xSex | Zhang, Dechen; Chen, Lu; Xiang, Ziji; Yin, Jiaxin; Chen, Kuan-Wen; Zheng, Guoxin; Gu, Genda; Li, Lu | Vortex-Nernst and Diamagnetism in Iron-based Superconductor Fe1+yTe1-xSex | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 763 | Superfluid Stiffness of Systems with Bogoliubov Fermi Surfaces | Cao, Yifu; Setty, Chandan; Kreisel, Andreas; Bhattacharyya, Shinibali; Hirschfeld, Peter | In this work we show that superfluid stiffness is positive within large areas of the parameter space of our previously proposed model Hamiltonian, confirming that the proposed model has stable ultranodal phase. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 764 | Evidence for FFLO superconducting states in the BCS-BEC crossover superconductor FeSe | Kasahara, Shigeru | Here, we present several pieces of evidence for the emergence of distinct high-field superconducting phases in FeSe. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 765 | Pressure-Induced Superconductivity in EuxCa1-xFe2As2 Single Crystals | Shrestha, Keshav; Deng, Liangzi; Zhao, Kui; Jawdat, Ben; Lv, Bing; Lorenz, Bernd; Chu, Ching | Therefore, we have used a high-pressure technique to induce superconductivity, and superconductivity with T c ~ 19 K is induced under ~19 kbar applied pressure. | Session 56: Fe-Based Superconductors: Superconducting Properties |
| 766 | Coherent many-body exciton in van der Waals antiferromagnet NiPS3 | Park, Je-Geun | We have found that a rare spin-orbital entangled exciton state appears below T N=150 K in NiPS 3, an antiferromagnetic (AFM) van der Waals (vdW) material. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 767 | Crystal Structures, Phase Stability, and Electronic Properties of Two Dimensional Ferroelectric MXenes | Li, Mo; Young, Joshua | [1] In this work, Density Functional Theory (DFT) and the Berry Phase approach were used to study both the structures and the ferroelectric properties of additional MXene materials. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 768 | Optical Second-Harmonic Interference in Two-Dimensional Heterostructures | Kim, Wontaek; Ryu, Sunmin | In this talk, I will present our recent findings on SHG interference occurring in 2D TMD heterostructures. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 769 | Stacking-engineered ferroelectricity in bilayer boron nitride | Yasuda, Kenji; Wang, Xirui; Watanabe, Kenji; Taniguchi, Takashi; Jarillo-Herrero, Pablo | Here, we demonstrate a general approach to engineering 2D ferroelectrics from a non-ferroelectric parent compound using van der Waals assembly [2]. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 770 | Tuning Polarization and Electronic Structure via Chemical Substitution in Two Dimensional Ferroelectrics | Young, Joshua; Li, Mo; Omisakin, Olamide | [1] Here, we used density functional theory (DFT) calculations to investigate additional M 2CX 2 materials (M = Sc, Y, La; X = O, F). | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 771 | Theoretical Insights into C-H Bond Activation of Methane by Transition Metal Clusters: The Role of Anharmonic Effects | Bhumla, Preeti; Bhattacharya, Saswata | To incorporate the anharmonicity in the vibrational free energy contribution to the configurational entropy, we evaluate the excess free energy of the clusters numerically by thermodynamic integration method with ab initio molecular dynamics ( aiMD) simulation inputs. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 772 | The most efficient thickness of Si nano film for high-harmonic generation | Yamada, Shunsuke; Yabana, Kazuhiro | We performed first-principles calculations of high-harmonic generation (HHG) in reflected and transmitted waves from a Si nano film exposed to an intense light pulse. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 773 | Selective high harmonics generated from a carbon nanotube | Furman, Walter; Reichl, Linda | We obtain a gauge-covariant Hamiltonian for electrons confined to a nanotube surface in the presence of a circularly polarized electromagnetic field. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 774 | Second Harmonic Generation from a Single Plasmonic Nanorod Strongly Coupled to a WSe2 Monolayer | Li, Chentao; Lu, Xin; Srivastava, Ajit; Storm, S. David; Gelfand, Rachel; Pelton, Matthew; Sukharev, Maxim; Harutyunyan, Hayk | Here we report the first experimental investigation of the nonlinear properties of these strongly-coupled systems, by observing second harmonic generation from a WSe 2 monolayer strongly coupled to a single gold nanorod. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 775 | Enhanced Tunable Second Harmonic Generation from Twistable Interfaces and Vertical Superlattices in Boron Nitride Homostructures | Yao, Kaiyuan; Finney, Nathan; zhang, jin; Moore, Samuel; Xian, Lede; Tancogne-Dejean, Nicolas; Liu, Fang; Ardelean, Jenny; Xu, Xinyi; Halbertal, Dorri; Watanabe, Kenji; Taniguchi, Takashi; Ochoa, Hector; Asenjo-Garcia, Ana; Zhu, Xiaoyang; Basov, Dmitri; Rubio, Angel; Dean, Cory; Hone, James; Schuck, P. James | Here we report highly tunable second harmonic generation (SHG) from nanomechanically rotatable stacks of bulk hexagonal boron nitride (BN) crystals, and introduce the term twistoptics to describe studies of optical properties in twistable vdW systems. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 776 | Ferroelectricity in parallel-stacked transition metal dichalcogenides | Wang, Xirui; Yasuda, Kenji; Zhang, Yang; De La Barrera, Sergio; Rhodes, Daniel; Watanabe, Kenji; Taniguchi, Takashi; Hone, James; Fu, Liang; Jarillo-Herrero, Pablo | This method of building ferroelectrics out of non-ferroelectrics can be generalized to other bipartite materials, such as transition metal dichalcogenides (TMDs) [4]. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 777 | Tunable extra Dirac points in one-dimensional graphene superlattice induced by periodic ferroelectric domains | Li, Tianlin; Chen, Hanying; Wang, Kun; Hao, Yifei; Zhang, Le; Wu, Qiuchen; Hong, Xia | In this work, we investigate the transport signature of one-dimensional (1D) superlattice (SL) in monolayer graphene induced by pre-patterned periodic domains in a ferroelectric bottom gate. | Session 57: Ferroelectricity and Second Harmonic Generation in 2D systems |
| 778 | Ab Initio Quantum Dynamics in Nanoscale Materials | Prezhdo, Oleg | The talk will describe the basics of the simulation methodology and will discuss several recent applications, such as metal halide perovskites, metallic and semiconducting quantum dots, and transition metal dichalcogenides, among the broad variety of systems studied in our group. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 779 | The impact of point defects and temperature on the excitonic properties of monolayer germanium selenide | Huang, Tianlun; Sharifzadeh, Sahar | We utilize first-principles density functional theory and many-body perturbation theory to study the optoelectronic properties of monolayer germanium selenide (GeSe), emphasizing the role of point defects and electron-phonon interactions; two phenomena that will be present in and can dominate the properties of real materials. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 780 | The Spin-Flip Bethe-Salpeter Equation approach to transition metal dimers and defects in solids | Barker, Bradford; Strubbe, David | J Chem Phys, (2014)] for the antiferromagnetic Cr 2 dimer, which demonstrates promise for the method to be applied to more complex magnetic molecules. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 781 | Study of optical properties of CuI from first principles | Robinson, Brian; Schleife, Andre | In this study, we used first-principles simulations to explore the optical properties of CuI. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 782 | First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism | Canning, Andrew; Del Ben, Mauro; Srivastava, Shivani; Glodo, Jaroslaw | We have performed first-principles studies based on GGA, hybrid functionals and the GW/BSE method in tandem with experiments to understand the scintillation mechanism in these materials and how it could be improved by co-doping. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 783 | An energetics perspective on why there are so few triplet–triplet annihilation emitters | Wang, Xiaopeng; Tom, Rithwik; Liu, Xingyu; congreve, Daniel; Marom, Noa | Using many-body perturbation theory in the GW approximation and the Bethe-Salpeter equation, we calculate the energy release in both the singlet and triplet pathways for 59 chromophores of different chemical families. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 784 | Optical properties of qubits from many-body perturbation theory: the boron vacancy in 2D hBN | Libbi, Francesco; Melo, Pedro; Zanolli, Zeila; Verstraete, Matthieu; Marzari, Nicola | In this work, we use non-equilibrium Green’s functions to study the absorption and emission of negatively-charged boron vacancies in 2D hexagonal boron nitride, which currently stands out among defect centers in 2D materials for its promise for quantum information and quantum sensing applications [1,2]. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 785 | Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors | Liu, Xingyu; Tom, Rithwik; Gao, Siyu; Marom, Noa | We consider multiple descriptors to assess several zethrene derivatives as candidate SF materials. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 786 | Time-dependent density functional theory study of nitrogen-vacancy centers in diamond under particle irradiation | Pereira Dos Santos, Tatiane; Schleife, Andre | To this end, using time-dependent ab-initio calculations, we perform accurate nonadiabatic dynamical simulations of ion and electron projectiles propagating near NV centers in diamond and estimate the electronic stopping and occupation number under the projectile impact at femtosecond time-scales to profile the radiation damage-induced excitations. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 787 | Electronic structure of (organic)-inorganic metal halide perovskites: the dilemma of choosing the right functional | Vona, Cecilia; Nabok, Dmitrii; Draxl, Claudia | To this extent, we investigate several approaches within density functional theory (DFT) and many-body perturbation theory (MBPT), taking into account SOC effects. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 788 | Radiation-induced effects in solar cells for future space missions: a combined Monte Carlo and ab-initio study of proton impact, electronic stopping and threshold displacement energy | Da Pieve, Fabiana; Koval, Natalia; Muñoz-Santiburcio, Daniel; Teunissen, Jos; Artacho, Emilio | Here, after analyzing the energies of protons passing through triple-junction solar cells in a realistic space scenario via Monte Carlo particle transport, we present an ab-initio study on a) the real time dynamics of the electronic stopping for protons passing through the thre layers of the cell [2]; b) the sensitivity of the minimum energy to create a stable defect to electronic excitations. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 789 | Engineering Optical Excitations of 2D materials with Defects and Molecules | Wang, Dan; Qiu, Diana | Two-dimensional (2D) materials are the subject of significant ongoing research for exploring exciton physics and device applications. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 790 | Spin-wave dispersion of Co2Mn1-xFexSi based on the quasi-particle self-consistent GW calculation | Okumura, Haruki; Sato, Kazunori; Suzuki, Katsuhiro; Kotani, Takao | In this study, we calculate the electronic structure and spin-wave dispersion of Co 2Mn 1-xFe xSi ( x=0.00, 0.25, 0.50, 0.75, 1.00) within the quasi-particle self-consistent GW (QSGW) method. | Session 58: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |
| 791 | Understanding electron-mediated photon-phonon interactions from first principles | Sadasivam, Sridhar; Haldar, Anubhab; Chan, Maria; Sharifzadeh, Sahar; Darancet, Pierre | In this talk, I will discuss our recent efforts in modeling the effect of "hot" electrons on lattice dynamics using first-principles calculations. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 792 | Ab initio calculation of polarons: algorithms and benchmarks | Lian, Chao; Sio, Weng Hong; Giustino, Feliciano | We developed a new approach where the polaron is expressed as a superposition of Bloch states, and the calculation of wavefunctions and energies is cast into the solution of a nonlinear system involving Kohn-Sham energies, phonon frequencies, and el-ph matrix elements from density-functional perturbation theory [PRL 122, 246403 (2019)]. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 793 | First-Principles Studies of Photoluminescence of Defects in Semiconductors | Jin, Yu; Govoni, Marco; Galli, Giulia | Here we present a general strategy to compute photoluminescence (PL) spectra of point defects from first principles, as well as results for several systems, including the negatively charged nitrogen-vacancy center in diamond, the neutral divacancy in silicon carbide and the carbon-dimer substituent in hexagonal boron nitride. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 794 | First-principles study of electron, phonon, magnon dispersions and heat capacities of antiferromagnetic L10-type MnPt | Kang, Kisung; Cahill, David; Schleife, Andre | The energy dispersion and heat capacity of antiferromagnetic L 10-type MnPt provide insight into studies of other properties such as temperature-dependent magneto-optics. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 795 | Low-Energy Polaron Spectra in the Doped Fröhlich Model | Kandolf, Nikolaus; Verdi, Carla; Giustino, Feliciano | In our study, we present analytical results for the momentum-resolved spectral function as obtained from the interacting electron Green’s function. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 796 | Vibronic Spectra from First Principles: Capturing the Franck-Condon Effect without Born-Oppenheimer Surfaces | Lively, Kevin; Kelly, Aaron; Sato, Shunsuke; Albareda, Guillermo; Rubio, Angel | We apply this approach to a one-dimensional model for the Hydrogen molecule and with an ab initio treatment of Benzene using time-dependent density functional theory, demonstrating that this first principles approach, besides being efficient and scalable, performs well in comparison with experiment. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 797 | First Principles Density Functional Theory Study of Polarons in Transition Metal Oxides | Sarker, Hori Pada; Huda, Muhammad | In the present work, we have studied the polaron formation in BiVO 4, one of the best metal-oxide photoanode materials for PEC H 2O splitting. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 798 | Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials | Tong, Xiao; Bernardi, Marco | Here we show a precise approach to obtain the time-dependent populations of nonequilibrium electrons and atomic vibrations (phonons) up to tens of picoseconds, with a femtosecond time resolution. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 799 | Ab initio ultrafast spin dynamics in solds | Xu, Junqing; Habib, Adela; Sundararaman, Ravishankar; Ping, Yuan | We present a first-principles real-time density-matrix approach [1] to simulate ultrafast spin-orbit-mediated dynamics in solids with arbitrary crystal symmetry. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 800 | Ab initio signatures of phonon-mediated hydrodynamic transport in semimetals | Wang, Yaxian; Varnavides, Georgios; Narang, Prineha | This work offers insights into study of electron interactions through transport phenomena. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 801 | Conditional wavefunction approach to the structure and dynamics of many-body systems | Albareda, Guillermo; Lively, Kevin; Sato, Shunsuke; Kelly, Aaron; Rubio, Angel | The interacting conditional wavefunction approach is a recently introduced method for performing quantum dynamics simulations that is multiconfigurational by construction and that is able to capture quantitative accuracy for situations where mean-field theory fails. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 802 | Vibro-Polariton States from First Principles | Bonini, John; Flick, Johannes | In this talk we develop and apply a generalized force constant matrix approach to the study of mixed vibration-photon states of molecules within the quantum electrodynamical density functional theory framework. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 803 | First-Principles Investigation of Thermally Activated Delayed Fluorescence Processes | Francese, Tommaso; Gygi, Francois; Galli, Giulia | We present a detailed first principle study of the NAI-DMAC compound, and we consider both the single molecule (dilute limit) and the crystal (high-packing limit). | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |
| 804 | First-principles studies of light-matter interactions in two-dimensional structures | Yang, Li | By calculating electron-electron and electron-hole interactions, we can predict and explain important measurements. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 805 | Excited-state propagation and radiative lifetimes from exciton dispersion | Refaely-Abramson, Sivan; Cohen, Galit; Novichkova, Dana; Qiu, Diana | In this work, we study exciton time propagation and its relation to material structure and dimensionality from ab initio GW-BSE-based computations. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 806 | Tunable edge states of nanoribbons by density functional theory and GW approximations | Tang, Hong; Neupane, Bimal; Ruzsinszky, Adrienn | We use GW calculations to check the tunability of the band edges of MoS2 nanoribbon with various widths. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 807 | Effect of stacking orientation on the electronic and optical properties of polar 2D III-nitride bilayers | Sanders, Nocona; Zhang, Mingfei; Mengle, Kelsey; Qi, Liang; Kioupakis, Emmanouil | We employ density functional theory and quasiparticle corrections with the GW method, as well as the Bethe-Salpeter Equation, to derive accurate band structures, exciton binding energies, and luminescence energies. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 808 | Exciton diffusion in organic crystals from first principles many-body perturbation theory | Haber, Jonah; Da Jornada, Felipe; Refaely-Abramson, Sivan; Antonius, Gabriel; Louie, Steven; Neaton, Jeffrey | In this talk, we present a framework, based on ab initio density functional perturbation theory and many-body perturbation theory within the GW plus Bethe-Salpeter equation approach, for computing the rate of exciton diffusion in organic crystals. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 809 | Quasiparticle electronic structure of phthalocyanine-transition metal dichalcogenide interfaces from first-principles GW | Adeniran, Olugbenga; Liu, Zhenfei | We apply the substrate screening and dielectric embedding approaches to expedite the calculation, and examine the many-body dielectric screening at such molecule-semiconductor interfaces. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 810 | Optical Properties of Wurtzite CdSe Nanorods from First Principles Simulations | Hernandez Alvarez, Erick; Lim, Sung Jun; Smith, Andrew; Schleife, Andre | We use DFT to compute the ground state electronic structure and simulate the optical properties of wurtzite CdSe nanowires with varying wire thickness. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 811 | Charge-transfer excitons in atomically thin GaN quantum wells | Lee, Woncheol; Kira, Mackillo; Kioupakis, Emmanouil | We investigate the properties of spatially indirect excitons (IXs) confined in pairs of atomically thin GaN wells, separated by polar AlN barriers. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 812 | Pyrene-Stabilized Acenes as Intermolecular Singlet Fission Candidates: Importance of Exciton Wave-Function Convergence | Liu, Xingyu; Tom, Rithwik; Wang, Xiaopeng; Schatschneider, Bohdan; Marom, Noa | We propose a criterion to define the convergence of exciton wave-functions with respect to the fine k-point grid used in the BerkeleyGW code. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 813 | Trion induced photoluminescence and brightening of intervalley excitons in a doped MoS2 monolayer | Perebeinos, Vasili; Zhumagulov, Yaroslav; Gulevich, Dmitry; Vagov, Alexei; Faria Junior, Paulo | We report Bethe-Salpeter equation solution for the three-particle wavefunction in the basis set of model Hamiltonian for single particles. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 814 | Quasiparticle electronic structure of 2D heterotriangulene-based covalent organic frameworks and their interfaces with Au (111) surface | FRIMPONG, JOSEPH; Liu, Zhenfei | In this work, we employ the first-principles GW approach to accurately determine the quasiparticle electronic structure of a series of 2D carbonyl bridged heterotriangulene-based covalent organic frameworks (COFs) featuring kagome lattice, with their properties ranging from a semi-metal to a wide-gap semiconductor. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 815 | Fundamental Gap of Fluorographene by Many-Body GW and Diffusion Quantum Monte Carlo Methods | Dubecky, Matus; Karlicky, Frantisek; Minarik, Stanislav; Mitas, Lubos | We present benchmark Δ for FG from large-scale many-body GW and fixed-node diffusion Monte Carlo (FNDMC) computations. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |
| 816 | Stochastic many-body methods for quasiparticle excitations in realistic nanoscale systems | Vlcek, Vojtech | I will present recent developments in predicting electronic excitations using the combination of stochastic computational techniques and many-body theory. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 817 | Time-resolved exciton wave functions from time-dependent density-functional theory | Williams, Jared; Ullrich, Carsten; Tancogne-Dejean, Nicolas | We show how exciton wave functions can be obtained from TDDFT via the Kohn-Sham transition density matrix, both in the frequency-dependent linear-response regime and in real-time propagation. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 818 | Low-scaling GW calculations for molecules with benchmark accuracy | Wilhelm, Jan; Golze, Dorothea | I present a GW algorithm in a Gaussian-type basis, whose computational cost scales with N 2 to N 3. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 819 | Band structure of semiconductors and insulators from Koopmans-compliant functionals | De Gennaro, Riccardo; Colonna, Nicola; Marzari, Nicola | In this talk I will present results for some benchmark semiconductors and insulators, obtained by unfolding the electronic bands obtained with direct minimization Gamma-point-only calculations. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 820 | Going beyond the cumulant approximation systematically: Power series expansion of quasiparticle Green’s function. | Pandey, Bipul; Littlewood, Peter | In this work, we provide a method to systematically improve the quasiparticle Green’s function by using power series corrections and self consistently including the corrections within the self energy. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 821 | Improving stochastic Green’s function methods for localized states in low-dimensional heterostructures | Romanova, Mariya; Vlcek, Vojtech | We demonstrate the new hybrid approach reduces statistical errors and leads to significant savings in computational time. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 822 | Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional | Wing, Dahvyd; Ohad, Guy; Haber, Jonah; Filip, Marina; Gant, Stephen; Neaton, Jeffrey; Kronik, Leeor | Here, we present a simple and inexpensive method that achieves this by means of non-empirical optimal tuning of the parameters of a screened range-separated hybrid functional. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 823 | Averaged cluster approach to including chemical short-range order in KKR-CPA | Raghuraman, Vishnu; Wang, Yang; Widom, Michael | We establish a technique to fix this shortcoming by embedding an averaged cluster that displays chemical short-range order (SRO). | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 824 | Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations | Winkelmann, Miriam; Di Napoli, Edoardo; Wortmann, Daniel; Zeller, Rudolf; Bluegel, Stefan | We propose a computationally efficient Kerker mixing scheme for robust, rapidly and system-size independent converging selfconsistent-field calculations using all-electron first-principles electronic structure methods based on the muffin-tin partitioning of space. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 825 | Multiscale polarizable embedding of quasiparticle and electron-hole excitations from many-body Green’s functions (GW-BSE) with VOTCA-XTP | Tirimbo, Gianluca; Baumeier, Björn | We present the open-source VOTCA-XTP software [1] for the calculation of the excited-state electronic structure of molecules using many-body Green’s functions theory in the GW approximation with the Bethe–Salpeter Equation (BSE). | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 826 | Effects of screening from electron-hole interactions on quasiparticle excitations within the GW approach | Wu, Meng; Li, Zhenglu; Louie, Steven | In this work, we investigate the importance of electron-hole interactions in modifying W in the GW self-energy. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 827 | Ground and excited states of open-shell molecules and atoms from a spin-flip Bethe-Salpeter approach | Strubbe, David; Barker, Bradford | By analogy to time-dependent density-functional theory (TDDFT), we introduced spin-flip to the GW/Bethe-Salpeter approach (GW/BSE). | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 828 | Substrate Screening Effect on Quasiparticle Energies and Optical Properties of Lattice-mismatched Two-dimensional Interfaces | Guo, Chunhao; Xu, Junqing; Rocca, Dario; Ping, Yuan | We developed an efficient and accurate reciprocal-space interpolation technique for dielectric matrices that made quasiparticle energy calculations possible for arbitrarily mismatched interfaces free of strain [1]. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 829 | Dielectric embedding GW: An accurate and efficient approach for molecule-substrate interfaces | Liu, Zhenfei | In this talk, we present a newly developed dielectric embedding GW approach designed specifically for heterogeneous molecule-substrate interfaces. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 830 | Are multi-quasiparticle interactions important in molecular ionization? | Mejuto Zaera, Carlos; Weng, Guorong; Romanova, Mariya; Cotton, Stephen; Whaley, Birgitta; Tubman, Norm; Vlcek, Vojtech | We tackle this challenge by studying the inner valence PES of closed-shell molecules using the fully-correlated adaptive sampling configuration interaction (ASCI) method. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 831 | Developing Python framework for atomated GW-BSE calculations | Biswas, Tathagata; Olson, Sydney; Singh, Arunima | We develop an open-source Python code for performing automated first-principles calculations within GW-BSE (Bethe-Salpeter) framework. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 832 | Random Phase Approximation for gapped systems: the role of vertex corrections and applicability of the constrained random phase approximation | van Loon, Erik; Roesner, Malte; Katsnelson, Mikhail; Wehling, Tim | Our analysis of electron-electron interactions provides a real space analogy to Migdal’s theorem on the smallness of vertex corrections in electronphonon problems. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 833 | Higher order many-body perturbation theory applied to atomic systems | Vacondio, Simone; Varsano, Daniele; Ruini, Alice; Ferretti, Andrea | We present a variety of results, including static polarizabilities, ionization potentials, and Kohn-Sham exchange and correlation potentials as obtained from the solution of the Sham-Schlüter equation (SSE) for a number of MBPT schemes, including GW, 2nd Born, and SOSEX [2] self-energies. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 834 | Direct Optimization of Quasi-2D Atomic Structures with Diffusion Monte Carlo | Krogel, Jaron; Tiihonen, Juha; Shin, Hyeondeok | We present a novel parallel line search method to simultaneously determine multiple structural parameters of 2D materials with sparse sampling of the diffusion Monte Carlo (DMC) potential energy surface (PES). | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 835 | Fano-Feshbach approach for calculation of Auger decay rates with equation-of-motion coupled-cluster wave functions | Skomorowski, Wojciech; Krylov, Anna | We present a novel approach to calculate Auger decay rates by combining Fano-Feshbach resonance theory with equation-of-motion coupled-cluster (EOM-CCSD) framework and core-valence separation (CVS) scheme. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 836 | Optimally-Tuned Range-Separated Hybrid Functional Starting Points for One-Shot GW Calculations | Gant, Stephen; Haber, Jonah; Wing, Dahvyd; Ohad, Guy; Kronik, Leeor; Filip, Marina; Neaton, Jeffrey | Here, we present a one-shot G0W0 approach that uses a Wannier-localized, optimally-tuned screened range-separated hybrid (WOT-SRSH) functional as a starting point. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 837 | Subspace Embedding and Downfolding Techniques for Solving the Bethe Salpeter Equation: Interplay of Localized and Continuum Excitons in Complex Systems | Qiu, Diana | In this talk, I will discuss our newly developed subspace embedding and downfolding techniques for GW-BSE calculations on low-dimensional, nanostructured and amorphous systems that exemplify these challenges. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 838 | Group representations of exciton states and their derivation from first principles | Ruan, Jiawei; Li, Zhenglu; Ong, Chin Shen; Louie, Steven | Here, we present a method to derive group representations of exciton states directly from ab initio GW-Bethe-Salpeter-equation calculations without any assumptions on the characters of the envelope functions. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |
| 839 | Electron and ion dynamics in materials after particle radiation and optical excitation | Schleife, Andre | In this talk I will present recent quantum-mechanical first-principles predictions for electron dynamics and the subsequent ionic motion that follows after an initial excitation of the electronic system in semiconductors and metals. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 840 | Dielectrically screened hybrid functionals for optical spectra in solids: an alternative to the Bethe-Salpeter equation | Sun, Jiuyu; Ullrich, Carsten | We show that time-dependent density-functional theory is a promising alternative to the BSE, using simple global hybrid functionals where the admixture of nonlocal exchange is controlled by the dielectric constant. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 841 | Hot Electron Enhanced Ion Diffusion in MgO under Ultra-short, Intense Laser Pulses | Yao, Yifan; Schleife, Andre | Here, we apply real-time TDDFT, which can accurately describe such nonlinear effects, to reveal underlying ultrafast electron dynamics in laser-irradiated MgO. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 842 | Channel-dependent anomalous low-velocity stopping power in proton-irradiated graphene | Kononov, Alina; Schleife, Andre | From analyzing the post-impact band occupations and projectile charge state, we infer that resonant charge capture from certain valence bands by channeling protons is responsible for this feature. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 843 | Real-time description of excitons with time-dependent density-functional theory | Sun, Jiuyu; Lee, Cheng-Wei; Kononov, Alina; Schleife, Andre; Ullrich, Carsten | We show how excitons can be obtained from real-time TDDFT by propagating the time-dependent Kohn-Sham equation using an exchange-correlation potential with long-range electron-hole interactions. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 844 | Real-time dynamics of electrons in solids under high applied electric fields | Maliyov, Ivan; Bernardi, Marco | Here we show a novel ab initio approach to investigate ultrafast electron dynamics in the presence of high electric fields in the time-dependent Boltzmann transport equation (BTE) framework. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 845 | Exciton dynamics in carbon nanotubes from many-body perturbation theory. | Novichkova, Dana; Qiu, Diana; Cohen, Galit; Refaely-Abramson, Sivan | In this work, we use recent GW-BSE development to account for excitonic bandstructures in the quasi 1D-systems of single-walled carbon nanotubes (SWCNTs). | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 846 | Many-body effects in the dynamic charge response of silver chloride | Lorin, Arnaud; Reining, Lucia; Sottile, Francesco; Gatti, Matteo | In the present work, we calculate the full microscopic polarizability of silver chloride [1] including crystal local field and electron-hole interaction effects and, from this, the charge dynamics. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 847 | Nonadiabatic Excited-State Dynamics in Perylene Diimides | Mukazhanova, Aliya; Malone, Walter; Negrin-Yuvero, Hassiel; Fernandez-Alberti, Sebastian; Tretiak, Sergei; Sharifzadeh, Sahar | We study the photo-induced excited-state dynamics of a PDI derivative using the NEXMD software that goes beyond the Born-Oppenheimer description of electron-nuclear interactions. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 848 | Electronic stopping processes of ion projectiles: A tight-binding Floquet scattering formalism | Famili, Marjan; Forcellini, Nicolo’; Artacho, Emilio | Here we utilise this general theory to present a solution for the unconventional scattering problem that arises from the electronic stopping process using a tight-binding approach. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 849 | Hot-carrier generation in plasmonic nanoparticles at the atomic scale | Rossi, Tuomas; Erhart, Paul; Kuisma, Mikael | In this presentation, we discuss, based on time-dependent density-functional theory modeling, the femtosecond dynamics of plasmon formation and dephasing into hot carriers in metal nanoparticles. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 850 | Anisotropic response to optical excitations in a metal/insulator heterostructure | Gruner, Markus; Shomali, Elaheh; Pentcheva, Rossitza | We compare short optical pulses with two polarization directions of the light and frequencies up to the band gap of bulk MgO. | Session 62: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |
| 851 | Cumulant Green’s function methods for excited state properties of functional materials | Rehr, John | Here we discuss an approach based on the cumulant Green’s function, which provides a unified treatment of such dynamic correlation effects [2]. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 852 | Valence- and core-level nonlinear optics in solids from real-time TDDFT | Pemmaraju, C Das | In this work the GKS TDDFT description of low-order nonlinear response properties such as second harmonic generation and two-photon absorption is investigated in materials like hexagonal BN where excitonic effects are important. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 853 | Excitation Pathways in Resonant Inelastic X-ray Scattering of Solids | Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia | In this talk, we present a novel many-body approach to determine RIXS spectra in solids, yielding an intuitive expression for the RIXS cross section in terms of pathways between intermediate many-body states containing a core hole, and final many-body states containing a valence hole. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 854 | Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method | Tang, Fujie; Zhang, Chunyi; Li, Zhenglu; Louie, Steven; Car, Roberto; Qiu, Diana; Wu, Xifan | Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 855 | Theoretical Prediction of Core Electron Binding Energies in Solids, Surfaces and Molecules | Kahk, Juhan; Lischner, Johannes | Core level X-ray Photoelectron Spectroscopy (XPS) is one of the most widely used experimental techniques in the study of materials and molecules. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 856 | The pump-probe x-ray absorption spectroscopy as an ultrafast thermometer of out of equilibrium systems | Matvyeyev, Oleh; Shvaika, Andrij; Freericks, James | We propose to use pump-probe x-ray absorption spectroscopy (XAS) as an ultrafast thermometer of the electronic subsystem, when it is driven out of equilibrium. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 857 | Time-dependent scattering approach to compute RIXS spectra | Zawadzki, Krissia; Nocera, Alberto; Feiguin, Adrian | We introduce a novel approach recasting such calculation as an effective time-dependent problem in which incoming photons scatter with the system and outgoing photons are captured by a detector. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 858 | A novel equation-of-motion coupled-cluster framework for robust modeling X-ray nonlinear spectroscopies | Nanda, Kaushik; Krylov, Anna | We will present a novel equation-of-motion coupled-cluster framework based on the core–valence separation scheme that provides convergent calculations of X-ray response calculations and facilitates robust modeling of RIXS spectra for both closed- and open-shell species. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 859 | Time-resolved XAS of Fe/MgO heterostructure | Tan, Tun Sheng; Kas, Joshua; Vila, Fernando; Rehr, John; Gruner, Markus; Eschenlohr, Andrea; Bovensiepen, Uwe; Schmitz-Antoniak, Carolin; Ollefs, Katharina; Sokolowski-Tinten, Klaus; Rothenbach, Nico; Pentcheva, Rossitza; Wende, Heiko | We present an analysis of the spectral changes in the transient x-ray absorption spectra (XAS) using a finite-temperature real-space Green’s function approach. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 860 | Investigating antisite disorder in quantum spin liquid candidates using first-principles calculations | Boukahil, Idris; Pemmaraju, C Das; Smaha, Rebecca; Titus, Charles; Jiang, Mingde; Sheckelton, John; He, Wei; Wen, Jiajia; Wang, Suyin; Chen, Yu-sheng; Devereaux, Thomas; Lee, Young | Using first-principles calculations combined with experimental X-ray absorption measurements, we focus on characterizing the local and long-range structures of two leading QSL candidates: herbertsmithite (Cu 3Zn 0.85Cu 0.15(OH) 6Cl 2) and Zn-substituted barlowite (Cu 3Zn xCu 1-x(OH) 6FBr). | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 861 | Real-time cumulant Green’s function including non-linear corrections | Kas, Joshua; Rehr, John; Reining, Lucia | Recently, a new approach for including non-linear contributions was presented, and a simple approximation was proposed based on real-time TDDFT [2]. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 862 | Core-level spectra from GW for molecular and amorphous systems | Golze, Dorothea; Keller, Levi; Rinke, Patrick | We used these models as starting point to develop GW-ML schemes for amorphous carbon materials, which show promise as electrode material for biomedical devices. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 863 | The application of multi-reference pump-probe simulation method to XUV signatures of ultrafast alkyl halides photodissociation | Wang, Han; Prendergast, David | UV pump-XUV probe measurements have been successfully applied in the study of photo-induced chemical reactions. | Session 63: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |
| 864 | Controlling on-surface synthesis of 2D covalent organic networks using hydrogen | Murali, Harshavardhan; Enderson, Zachery; Dasari, Raghunath; Parker, Timothy; Marder, Seth; Li, Hong; Dai, Qingqing; Bredas, Jean-Luc; First, Phillip | In this work, we propose the introduction of atomic hydrogen into the reaction chamber as an additional route to engineer the on-surface reactions. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 865 | 2D organic layers on surfaces: self-assembly and electronic structure | Rangan, Sylvie | Using a combination of scanning tunnel microscopy, various electron spectroscopies techniques and ab-initio calculations, we have studied several aspects of the self-assembly and reactivity of a particularly interesting class of molecules, tetraphenylporphyrins, on single crystal surfaces. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 866 | Kondo Effect in a 2D Kagome Metal-organic Framework on a Metal | Gopalakrishnan, Dhaneesh Kumar; Hellerstedt, John; Field, Bernard; Lowe, Benjamin; Yin, Yuefeng; Medhekar, Nikhil; Schiffrin, Agustin | Here, we report the synthesis of a 2D metal-organic framework (MOF) with honeycomb-kagome (HK) structure via coordination of Cu atoms with di-cyanoanthracene (DCA) molecules on an Ag(111) noble metal surface. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 867 | Controlling energy level alignment at a chromophore/TiO2 interface using a helical peptide dipole | Viereck, Jonathan; Chen, Yuan; Lloyd, Katherine; Harmer, Ryan; Rangan, Sylvie; Galoppini, Elena; Bartynski, Robert | We present two novel and versatile approaches of controlling this energy alignment: (1) via a “mixed-layer” solution sensitization process, where a monolayer of a dipole containing helical peptide is prepared on a single crystal TiO 2(110) surface and successively exposed to a solution of a Zinc Tetraphenylporphyrin (ZnTPP) derivative, and (2) by preparing a homogeneous monolayer comprising ZnTPP-terminated peptide molecules. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 868 | Electronic and Magnetic Structure of Metal-Organic Lattices on Substrates | Field, Bernard; Gopalakrishnan, Dhaneesh Kumar; Hellerstedt, John; Yin, Yuefeng; Schiffrin, Agustin; Medhekar, Nikhil | We employ tools such as density functional theory (DFT), tight-binding, and mean-field Hubbard to investigate these systems. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 869 | Is there charge transfer beyond the first layer? | Egger, Alexander; Hörmann, Lukas; Jeindl, Andreas; Hofmann, Oliver | In this contribution, we investigate this question exemplarily for tetracyanoethylene (TCNE) adsorbed on Cu(111). | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 870 | Identifying Surface Adsorbate Structures with Bayesian Inference and Atomic Force Microscopy | Järvi, Jari; Alldritt, Benjamin; Krejci, Ondrej; Todorovic, Milica; Liljeroth, Peter; Rinke, Patrick | We apply BOSS to study the adsorption of (1S)-camphor on the Cu(111) surface as a function of molecular orientation and translations [2]. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 871 | Long-Range Surface-Assisted Molecule-Molecule Hybridization | Castelli, Marina; Hellerstedt, John; Krull, Cornelius; Gicev, Spiro; Hollenberg, Lloyd; Usman, Muhammad; Schiffrin, Agustin | Here, we studied the electronic structure of magnesium phthalocyanine (MgPc) – similar in structure and electronic properties to chlorophyll – on Ag(100) via low-temperature scanning probe microscopy (STM/STS/ncAFM) and density functional theory (DFT). | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 872 | Similar Building Blocks, Diverse Structures: Understanding Self-Assembly of Acenequinones on Ag(111) | Jeindl, Andreas; Domke, Jari; Hörmann, Lukas; Sojka, Falko; Forker, Roman; Fritz, Torsten; Hofmann, Oliver T. | In this contribution, we showcase and explain the surprisingly diverse experimental surface monolayers a homologous series of acenequinones forms on Ag(111). | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 873 | Ogre: A Python Package for Molecular Crystal Surface Generation with Applications to Surface Energy and Crystal Habit Prediction | Yang, Shuyang; Bier, Imanuel; Wen, Wen; Zhan, Jiawei; Moayedpour, Saeed; Marom, Noa | We present Ogre, an open-source code for generating surface slab models from bulk molecular crystal structures. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 874 | Probing the Interfacial Electronic Density of States of Perylenediimide Thin Films using Electronic Sum-Frequency Generation | Cotton, Daniel; Moon, Aaron; Bender, Jon; Roberts, Sean | Probing the Interfacial Electronic Density of States of Perylenediimide Thin Films using Electronic Sum-Frequency Generation | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 875 | First principles prediction of two-dimensional metal-organic framworks: strong interplay between long-range dispersion and charge transfer | Sohail, Billal; Blowey, Phil; Rochford, Luke; LaFosse, Timothy; Duncan, David; Ryan, Paul; Warr, David; Lee, Tien; Constantini, Giovanni; Maurer, Reinhard; Woodruff, Phil | Upon analysis, we propose a rescaling of dispersion parameters to correctly account for the change of atomic polarisability due to charge transfer in this system. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 876 | Electronic Properties of Thin Film C60 Grown on the Topological Insulator Bi2Se3 | Ahmed, Burhan; Ai, Ping; Latzke, Drew; Ojeda-Aristizabal, Claudia; Denlinger, Jonathan; Zettl, Alex; Lanzara, Alessandra | C 60 has been the subject of numerous studies ever since its discovery in the late 20 th century. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 877 | Transport studies of single-molecule magnet (SMM) vertical heterojunctions. | Jiang, Xuanyuan; Koptur-Palenchar, John; Gakiya, Miguel; Shatruk, Michael; Zhang, Xiao-Xiao; Hebard, Arthur | We present results of our efforts to use independent thermal control of both source and substrate temperatures to obtain fully covered, intact, and well crystallized SMM films on a variety of substrates. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 878 | Buckypaper Sensors for Detection of Phthalates in Solutions | Abeysinghe, Hansini; Etampawala, Thusitha; Wickramasinghe, Gimhani; Perera, Susira | Buckypaper Sensors for Detection of Phthalates in Solutions | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 879 | CO2 Adsorption on an Oxidized Cu(111) Single Crystal as Characterized by STM | Shields, Seth; Gupta, Jay | CO2 Adsorption on an Oxidized Cu(111) Single Crystal as Characterized by STM | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 880 | Atomic-Scale Evidence of Surface-Catalyzed Gold-Carbon Covalent Bonding | LOWE, Benjamin; Hellerstedt, John; Gopalakrishnan, Dhaneesh Kumar; Schiffrin, Agustin | Here we study the interaction between gold (Au) atoms and dicyanoanthracene (DCA) molecules adsorbed on Ag(111), characterized at 5 K by means of scanning tunneling microscopy (STM) and spectroscopy (STS), and atomic force microscopies (ncAFM). | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 881 | Scanning Tunneling Microscopy and Spectroscopy of Heterotriangulene-based 2D Polymers | Enderson, Zachery; Murali, Harshavardhan; Dasari, Raghunath; Parker, Timothy; Marder, Seth; Li, Hong; Dai, Qingqing; Bredas, Jean-Luc; First, Phillip | Using cryogenic STM, we present new information on the bridge configuration of the demethylated structure, on the electronic structure of the DTPA COF in its methylated and demethylated forms, and on the COF/substrate interaction. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 882 | Enhanced Raman scattering from exciton coupling in 2D TMD-molecular heterostructures | Muccianti, Christine; Zachritz, Sara; Garlant, Angel; Eads, Calley; Badada, Bekele; Alfrey, Adam; Koehler, Michael; Mandrus, David; Binder, Rudolf; LeRoy, Brian; Monti, Oliver; Schaibley, John | In our study, we investigate the coupling of the WSe 2 B exciton with the 0-0 exciton of perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA). | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 883 | Towards the Prediction of Organic Thin-Film Structures with DFT and Machine Learning | Calcinelli, Fabio; Hofmann, Oliver T.; Hörmann, Lukas; Jeindl, Andreas | We evaluate the ways in which the electronic properties of the substrate can promote the formation of different second layers, and we give an assessment of the impact of such a change on the layer-to-layer charge transport rate in the thin film, as one can predict within the hopping regime. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 884 | Realizing nearly-free-electron like conduction band in a molecular film through mediating intermolecular van der Waals interactions Min Feng School of Physics and Technology and Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education, Wuhan University, Wuhan 430072, China | Feng, Min | To enhance intermolecular electronic hybridization, we introduce a method to mediate the vdW interactions between C 60 molecules through a substrate control of intermolecular interactions. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 885 | Facet Specific Adsorption as a Route to Remediation of Chlorinated Organic Contaminants | Guo, Hao; Gerstein, Emily; Arsano, Iskinder; Jha, Kshitij; Tsige, Mesfin | We report the behavior of two common chlorinated organic contaminants, trichloroethylene (TCE) and 1,3,5-trichlorobenzene (TCB), on three facets of Pd in terms of their adsorption, packing, dynamics and structural organization. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 886 | Separation of Carbon Dioxide and Methane in Biogas by Adsorption: Computational Study of the Effect of Surface Functionalization of Activated Carbon | Lombardi, Todd; Miles, Joshua; Attia, Mahmoud; Tanko, Kenedy; Wexler, Carlos | It is important to develop efficient and low-cost methods to separate CO2 and CH4. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 887 | Thermally Driven Diffusion of a Magic Number Gold-Fullerene Cluster on a Au(111) Surface | Zhang, Panpan; Jia, Haihong; Du, Shixuan; Guo, Quanmin | Here, we report the observation of a mass migration of C 60-Au clusters at room temperature using scanning tunneling microscopy and molecular dynamic simulations. | Session 64: Focus Topic: Surface, Interface, and Thin Film Science of Organic Molecular Solids |
| 888 | Hydrogen-related defects in Ga2O3 | Stavola, Michael | Hydrogen-related defects in Ga2O3 | Session 65: Gallium Oxide |
| 889 | Hydrogen trapped at perturbed Ga(1) vacancies in β-Ga2O3 | Fowler, W; Portoff, Amanda; Venzie, Andrew; Qin, Ying; Stavola, Michael | Subsequent work has yielded methods to obtain the dipole directions of such defects[3,4] and is revealing additional versions of defects with these two shifted configurations, but perturbed by lattice defects or atomic impurities, as reported in this meeting[5,6]. | Session 65: Gallium Oxide |
| 890 | Vibrational properties of oxygen-hydrogen centers in H+- and D+-implanted Ga2O3 | Portoff, Amanda; Venzie, Andrew; Qin, Ying; Stavola, Michael; Fowler, W; Pearton, Stephen | These defects include the dominant V Ga(1)-2H and V Ga(1)-2D centers studied previously [1] in addition to additional defects that can be converted into this structure by thermal annealing. | Session 65: Gallium Oxide |
| 891 | Acceptors in gallium oxide | Jesenovec, Jani; Ritter, Jacob; Pansegrau, Christopher; McCloy, John; McCluskey, Matthew | This presentation will discuss recent experimental studies on Czochralski-grown β-Ga 2O 3 single crystals doped with Mg and Zn acceptors. | Session 65: Gallium Oxide |
| 892 | Evidence for an Fe-H complex in Ga2O3 | Venzie, Andrew; Portoff, Amanda; Stavola, Michael; Fowler, W; Pearton, Stephen | One of the coupled O-D modes is allowed, and a second is forbidden, similar to the V Ga(1) -2D center studied previously [3]. | Session 65: Gallium Oxide |
| 893 | Acceptor-donor complexes in Ga2O3 | Chatratin, Intuon; Sabino, Fernando; Reunchan, Pakpoom; Janotti, Anderson | Using electronic structure calculations based on hybrid density functional theory, we investigate the interactions between acceptor and donor impurities in different possible configurations of acceptor-donor complexes considering all the inequivalent cation and anion sites of the β-Ga 2O 3 crystal structure. | Session 65: Gallium Oxide |
| 894 | Mid-gap defect levels of gallium oxide | Bhandari, Suman; Zvanut, Mary | Mid-gap defect levels of gallium oxide | Session 65: Gallium Oxide |
| 895 | Measurement of Ultrafast Dynamics of Gallium Vacancy Charge States in β-Ga2O3 | Singh, Arjan; Koksal, Okan; Tanen, Nicholas; McCandless, Jonathan; Jena, Debdeep; Xing, Huili; Peelaers, Hartwin; Rana, Farhan | We present results from ultrafast optical-pump supercontinuum-probe spectroscopy measurements on β-Ga 2O 3. | Session 65: Gallium Oxide |
| 896 | Computational Fermi level engineering and doping-type conversion of Ga2O3 via three-step processing | Goyal, Anuj; Zakutayev, Andriy; Stevanovic, Vladan; Lany, Stephan | We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H 2. | Session 65: Gallium Oxide |
| 897 | Incorporation of aluminum in (AlxGa1−x)2O3 alloys | Wang, Mengen; Mu, Sai; Van de Walle, Chris | In this work, we perform DFT calculations to explore the co-adsorption of Al, Ga, and O adatoms on the Ga 2O 3 (010) surface. | Session 65: Gallium Oxide |
| 898 | First-principles surface calculations for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (AlxGa1-x)2O3 films | Mu, Sai; Wang, Mengen; Peelaers, Hartwin; Van de Walle, Chris | Our in-depth analysis of surface energies for both relaxed and unrelaxed surfaces provides important insights into the factors that determine the relative stability of different surfaces. | Session 65: Gallium Oxide |
| 899 | Fe3+ and Cr3+ Photoluminescence of Fe doped β-Ga2O3 | Remple, Cassi; Huso, Jesse; McCluskey, Matthew | Fe3+ and Cr3+ Photoluminescence of Fe doped β-Ga2O3 | Session 65: Gallium Oxide |
| 900 | Reversible control of electronic transport in ionic-gel gated β-Ga2O3 thin films | Rajapitamahuni, Anil; Kamath Manjeshwar, Anusha; Ranga, Praneeth; Krishnamoorthy, Sriram; Jalan, Bharat | In this talk, we present our observations on electron transport properties of ionic – gel gated BGO films, grown via metal-organic vapor-phase epitaxy. | Session 65: Gallium Oxide |
| 901 | Richard L. Greene Dissertation Award in Experimental Condensed Matter or Materials Physics (2020): Beyond-Classical Quantum Computation at Google-AI Quantum | Mi, Xiao | As an example, I will present preliminary experimental results on using Sycamore to study the physics of scrambling and thermalization in quantum circuits that are challenging to analyze or simulate classically [2]. | Session 66: Greene Dissertation Award Session |
| 902 | Richard L. Greene Dissertation Award in Experimental Condensed Matter or Materials Physics (2020): Probing Chiral Excitations with Raman Scattering | Kung, Hsiang-Hsi | Here, we use polarization-resolved Raman scattering to directly probe the collective modes with the symmetry of a pseudovector. | Session 66: Greene Dissertation Award Session |
| 903 | Richard L. Greene Dissertation Award in Experimental Condensed Matter or Materials Physics: Discovery of magnetic Weyl semimetals and topological chiral crystals | Belopolski, Ilya | In this talk, I will discuss two fundamental strategies, using intrinsic magnetic order and structural crystalline chirality, which we have recently developed to uncover exotic quantum materials dominated by robust topological electronic states. | Session 66: Greene Dissertation Award Session |
| 904 | Richard L. Greene Dissertation Award in Experimental Condensed Matter or Materials Physics: Imaging electronic wavefunctions and interactions on the surface of bismuth | Randeria, Mallika | In this talk, I will discuss scanning tunneling microscope experiments that explore the role of electron-electron interactions and their tunability on the surface of bismuth. | Session 66: Greene Dissertation Award Session |
| 905 | Richard L. Greene Dissertation Award in Experimental Condensed Matter or Materials Physics (2020): Delafossite Oxides: natural, ultra-pure metal-insulator heterostructures | Sunko, Veronika | Concentrating on the Rashba-like surface states and the metal/Mott insulator heterostructure, I will show how the simplicity of the materials allows us to pinpoint to the underlying cause for the remarkable electronic behaviour, and in turn to use delafossites as model systems to understand complex phenomena. | Session 66: Greene Dissertation Award Session |
| 906 | Efficient Interlayer Exciton Transport in Two-Dimensional Metal-Halide Perovskites | Magdaleno, Alvaro J; Seitz, Michael; Frising, Michel; Herranz de la Cruz, Ana; Fernández-Domínguez, Antonio; Prins, Ferry | We will discuss the shortcomings of Förster theory for the 2D perovskites. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 907 | Exciton Propagation in Two-Dimensional Hybrid Perovskites | Meisinger, Barbara; Ziegler, Jonas-David; Zipfel, Jonas; Menahem, Matan; Zhu, Xiangzhou; Taniguchi, Takashi; Watanabe, Kenji; Yaffe, Omer; Egger, David; Chernikov, Alexey | We find efficient propagation of long-lived excitons at all temperatures above 50 K with characteristic features of free-particle transport. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 908 | Terahertz Phonons and Electron–Phonon Interactions in Two-Dimensional Lead Halide Perovskites | Baydin, Andrey; Tay, Fuyang; Bitner, Nolan; Hou, Jin; Zhang, Hao; Katsutani, Fumiya; Marquez Peraca, Nicolas; Blancon, Jean-Christophe; Mohite, Aditya; Kono, Junichiro | Here, we used THz time-domain spectroscopy to study optical phonon modes in (BA) 2(MA) n-1Pb nI 3n-1 samples with different values of n (1 to 5). | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 909 | Plasmonically Enhanced Perovskite Quantum Dot Based Luminescent Solar Concentrators | DiBenedetto, Albert; Mendewala, Benaz; Ghosh, Sayantani | In this talk, we present a systematic study of CH 3NH 3PbBr 3 PQDs incorporated with 5 and 10 nm gold nanoparticles (AuNPs) in LSCs. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 910 | Polaronic Biexcitons in Metal Halide Perovskite Quantum Dots | Poonia, Ajay; SHRIVASTAVA, MEGHA; Nag, Angshuman; Adarsh, K V | Here, we study the exciton-exciton interactions in the background of lattice coupling in the CsPbBr 3 quantum dots (QDs) using temperature and polarization-dependent transient absorption spectroscopy. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 911 | Excitons in lead-halide perovskite nanocrystals from tight-binding GW/BSE approach | Biffi, Giulia; Cho, Yeongsu; Krahne, Roman; Berkelbach, Timothy | We addressed these issues with a tight-binding model parametrized on first-principle calculations and corrected within the GW approximation, and making use of the Bethe-Salpeter equation for the evaluation of the excitonic states[3]. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 912 | Novel Absorption Feature due to Intrinsic Quantum Confinement in FAPbI3 | Wright, Adam; Volonakis, George; Borchert, Juliane; Davies, Christopher; Giustino, Feliciano; Johnston, Michael; Herz, Laura | In this study[1], I report the discovery of intrinsically-occurring nanostructures in FAPbI 3, which exhibit quantum confinement effects manifested as an oscillatory absorption feature above the band gap. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 913 | Optical Phonon Assisted Carrier Dynamics in APbBr3 Single Crystals | SHRIVASTAVA, MEGHA; Kala, Abhinav; Dirin, Dmitry; Bodnarchuk, Maryna; Kovalenko, Maksym; Achanta, Venu; K. V., Adarsh | Herein, using steady-state photoluminescence (PL) and time-resolved spectroscopy, we demonstrate temperature-dependent carrier dynamics in APbBr 3 (A= MA/Cs) single crystals. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 914 | Hot Carrier Cooling and Recombination Dynamics of Chlorine Doped Hybrid Perovskite Single Crystals | Mix, La Moyne; Ghosh, Dibyajyoti; Tisdale, Jeremy; Lee, Min; ONeal, Ken; Sirica, Nicholas; Neukirch, Amanda; wanyi@lanl.gov, Wanyi; Taylor, Antoinette; Prasankumar, Rohit; Tretiak, Sergei; Yarotski, Dmitry | We examined crystalline samples of methyl ammonium lead bromide substituted with chlorine (MAPbBr 3-xCl x) by transient reflectivity spectroscopy and non-adiabatic molecular dynamics (NAMD) simulations. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 915 | Fine Features in the Photoluminescence of Single Crystal MAPbI3 | Sheffield, Matthew; Yao, Yue; Brown Heft, Isaac; Hewa Walpitage, Heshan; Liu, Ye; Ni, Zhenyi; Huang, Jinsong; Li, Yan | Here, we study PL on MAPbI 3 single crystals in the low temperature orthorhombic phase. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 916 | Spatiotemporal Dynamics of Photo-excited Electrons and Holes in Organometal Trihalide Perovskites by Microwave Impedance Microscopy | Ma, Xuejian; Zhang, Fei; Chu, Zhaodong; Hao, Ji; Chen, Xihan; Quan, Jiamin; Li, Xiaoqin (Elaine); Zhu, Kai; Lai, Keji | The spatiotemporal microwave imaging provides the most direct method to accurately determine photo-physical properties, which are crucial for the development of perovskite solar cells. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 917 | Hot Exciton Dynamics in Two-Dimensional Organic-Inorganic Hybrid Perovskites | Kagan, Cherie | We study 2DHPs containing single lead iodide layers separated by intervening substituted, phenethylammonium (PEA) cations with the chemical structure (x-PEA) 2 PbI 4 , where x=F, Cl, Br, or CH 3 . | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 918 | Photoluminescence and Time Resolved Photoluminescence of Organic-inorganic Halide Perovskites | Khodaparast, Giti; Magill, Brenden; Wang, Kai; Ye, Tao; Garcia, Carlos; McGill, Stephen; Priya, Shashank | In this work we present PL and time resolved PL (TRPL) measurements of these materials as a function of temperature and magnetic field, including: BA 2PbI 4, BA 2MA 1Pb 2I 7, and BA 2CuCI 4 where BA 2 represents (CH 3(CH 2) 3NH 3) 2, and MA: CH 3NH 3. | Session 67: Halide Perovskites: Excitons and Charge Carriers |
| 919 | Two-dimensional overdamped fluctuations of soft perovskite lattice in CsPbBr3 | Lanigan-Atkins, Tyson; He, Xing; Krogstad, Matthew; Pajerowski, Daniel; Abernathy, Douglas; Xu, Guangyong; Xu, Zhijun; Chung, Duck Young; Kanatzidis, Mercouri; Rosenkranz, Stephan; Osborn, Raymond; Delaire, Olivier | Two-dimensional overdamped fluctuations of soft perovskite lattice in CsPbBr3 | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 920 | Interplay of structural changes, symmetry and local interactions in orthorhombic and tetragonal hybrid perovskites under stress | Talit, Kuntal; Strubbe, David | In this work, we analyzed the vibrations of low-temperature orthorhombic and room-temperature tetragonal hybrid perovskite phases under uniaxial strain using density functional perturbation theory. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 921 | Revealing Local Disorder in a Silver-Bismuth Halide Perovskite upon Compression | Girdzis, Samuel; Lin, Yu; Leppert, Linn; Slavney, Adam; Park, Sulgiye; Chapman, Karena; Karunadasa, Hemamala; Mao, Wendy | Here, we perform high-pressure synchrotron X-ray total scattering on Cs 2AgBiBr 6 and discover local disorder that is hidden from conventional Bragg analysis. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 922 | Pressure-induced isostructural phase transition in methylammonium lead bromide perovskite | Guha, Suchismita; Yesudhas, Sorb; Burns, Randy; Lavina, Barbara; Tkachev, Sergey; Sun, Jiuyu; Ullrich, Carsten | By combined photoluminescence (PL), synchrotron-based XRD, and Raman scattering studies as a function of pressure from methylammonium lead bromide (MAPbBr 3), we shed light on an isostructural phase transition due to the coupling of the CH 3NH 3 (MA) cation and the PbBr 6 lattice through hydrogen bonding. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 923 | Exploration of perovskites as next generation solar cells in space and how to increase their structural stability. | Teunissen, Jos; Da Pieve, Fabiana; Artacho, Emilio; Koval, Natalia; Muñoz-Santiburcio, Daniel | Here we present a virtual screening study searching for perovskite structures that show strong halide bonding to prevent their migration. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 924 | Investigation of the Structural Disorder and Spin Dynamics in the Bismuth Halide Perovskite Single Crystals | Tailor, Naveen; Satapathi, Soumitra | Here, we report the synthesis of all inorganic millimeter size lead-free bismuth based halide perovskites Cs 3Bi 2X 9 (X= Cl, Br, I) single crystals and their structural disorderness, optical, and spin relaxation properties in details. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 925 | Bulk and Surface Damage and Self-Repair in Bromide Perovskites: The A cation as a Double-Edged Sword | Cohen, Ayala; Ceratti, Davide; Tenne, Reshef; Rakita, Yevgeny; Snarski, Lior; Cremonesi, Llorenc; Goldian, Irit; Kaplan-Ashiri, Ifat; Bendikov, Tatyana; Kalchenko, Vyacheslav; Elbaum, Michael; Potenza, Marco; Kronik, Leeor; Hodes, Gary; Cahen, D | Bulk and Surface Damage and Self-Repair in Bromide Perovskites: The A cation as a Double-Edged Sword | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 926 | Third Harmonic Generation in Lead Bromide Perovskites | BHATTACHARYA, PAYAL; Morrell, Maria; Xing, Yangchuan; Mathai, Cherian; Yu, Ping; Guha, Suchismita | In this work, we probe the third harmonic generation (THG) from CsPbBr 3 nanocrystals (NCs), synthesized via hot injection method, and compare it to the THG from CsPbBr 3 NCs with Ruddlesden-Popper planar faults (RP-CsPbBr 3), formed via post-synthetic fusion-growth. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 927 | Lone Pairs in the Halide Perovskites, Hidden or Otherwise | Seshadri, Ram | We will discuss the understanding that we have developed from extensive real and k-space studies of local and average structure in these materials using synchrotron and neutron scattering. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 928 | Transfer of structural asymmetry in chiral 2D hybrid perovskites and Rashba-Desselhaus spin splitting in inorganic bands | SONG, RUYI; Jana, Manoj; Liu, Haoliang; Khanal, Dipak; Janke, Svenja; Zhao, Rundong; Liu, Chi; Vardeny, Valy; Blum, Volker; Mitzi, David | In this work, we demonstrate the transfer of structural asymmetry from layers of chiral molecules to an originally achiral inorganic component in a group of two-dimensional hybrid perovskites with chiral organic cations. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 929 | The effect on the optoelectronic properties and charge carrier dynamics in halide perovskites due to lattice expansion | Neukirch, Amanda; Ghosh, Dibyajyoti; Tretiak, Sergei | We use ab initio simulations to investigate the optical and electronic properties of FAPbI 3 under tensile strain. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 930 | Tuning Hot Carriers Cooling Rate with Pressure in Hybrid Organic-Inorganic Perovskites | Zhai, Yaxin; Zeng, Qingji; Cai, Weizhao; Deemyad, Shanti; Beard, Matthew; Vardeny, Zeev | High excitation study show that the applied pressure can significantly reduce the hot carrier cooling rate, while offer higher initial carrier temperature. | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 931 | High-Resolution In-situ Synchrotron X-ray Studies of Inorganic Perovskite CsPbBr3: New Symmetry Assignments and Structural Phase Transitions | Liu, Sizhan; DeFilippo, Alexander; Balasubramanian, Mahalingam; Liu, Zhenxian; Wang, Suyin; Chen, Yu-sheng; Chariton, Stella; Prakapenka, Vitali; Martin, Jovan San; Lin, Yixiong; Yan, Yong; Ghose, Sanjit; Tyson, Trevor | High-Resolution In-situ Synchrotron X-ray Studies of Inorganic Perovskite CsPbBr3: New Symmetry Assignments and Structural Phase Transitions | Session 68: Halide Perovskites: Structure and Lattice Dynamics |
| 932 | Electron-lattice relaxation phenomena in halide perovskites | Egger, David | In this talk, I will present our recent theoretical findings on electron-lattice relaxation phenomena in HaPs. | Session 69: Halide Perovskites: Theory |
| 933 | Understanding anharmonicity in hybrid lead halide perovskites from molecular dynamics simulations | Park, Yoonjae; Limmer, David | In this work, we aim to elucidate the effects of anharmonicity and study the relaxation dynamics of the lattice due to photogenerated excitons by using advanced molecular dynamics simulations. | Session 69: Halide Perovskites: Theory |
| 934 | Low Urbach energies in anharmonic halide perovskites: A first-principles study on disorder correlations | Gehrmann, Christian; Egger, David | Using density functional theory (DFT) calculations and DFT-based molecular dynamics, we study structural dynamics and its implications on electronic states in HaPs[1]. | Session 69: Halide Perovskites: Theory |
| 935 | Quantifying Polaronic Effects on Charge-Carrier Scattering and Mobility in Organometal Halide Perovskites | Wolf, Matthew; Irvine, Lewis; Walker, Alison | We derive expressions for the rates of scattering of polarons by polar optical phonons, acoustic phonons and ionised impurities, and quantify them for electrons and holes in the OHPs MAPbI 3, MAPbBr 3 and CsPbI 3. | Session 69: Halide Perovskites: Theory |
| 936 | Non-Perturbative Finite Temperature Electronic Structure of Methyl-Ammonium Lead Iodide (MAPbI3) through a Physical Atomic Orbital Tight Binding Model | Abramovitch, David; Saidi, Wissam; Tan, Liang | We present an atomic orbital tight binding model of MAPbI3 capable of extending the accuracy of ab initio calculations to the length and time scales of thermal disorder. | Session 69: Halide Perovskites: Theory |
| 937 | Calculating optoelectronic properties of halide perovskites with a first-principles tight-binding approach | Schilcher, Maximilian; Mayers, Matthew; Abramovitch, David; Tan, Liang; Reichman, David; Egger, David | Therefore, following previous work [1] we propose a tight binding (TB) model as a computationally efficient tool to model large-scale system sizes and calculate optoelectronic properties of HaPs. | Session 69: Halide Perovskites: Theory |
| 938 | HybriD3: Materials Property Database for Hybrid Organic-Inorganic Perovskites | Qin, Xixi; Du, Xiaochen; Bhattacharya, Sampreeti; Clayton, Connor; Hu, Jun; Jana, Manoj; Janke, Svenja; Lau, Rebecca; Laasner, Raul; Levin, Andrew; Li, Tianyang; Liu, Chi; Lu, Haipeng; Mendes, Juliana; Ropo, Matti; Seyitliyev, Dovletgeldi; SONG, RUYI; Beard, Matthew; Gundogdu, Kenan; So, Franky; Kanai, Yosuke; You, Wei; Mitzi, David; Blum, Volker | We here describe the current status of the HybriD 3 database (https://materials.hybrid3.duke.edu), a curated database of both experimentally and computationally assessed HOIS materials and their properties. | Session 69: Halide Perovskites: Theory |
| 939 | Computational study of doping the 2D hybrid perovskite phenethylammonium lead iodide with Bi | Koknat, Gabrielle; Lu, Haipeng; Yao, Yi; Qin, Xixi; SONG, RUYI; Li, Tianyang; Hao, Ji; Teeter, Glenn; Mitzi, David; Beard, Matthew; Blum, Volker | We study Bi as a potential dopant of the paradigmatic layered (so-called 2D) hybrid organic-inorganic perovskite phenethylammonium lead iodide ((PEA)2PbI4 or "PEPI"). | Session 69: Halide Perovskites: Theory |
| 940 | How low-dimensionality alters carrier separation and energy transport in halide perovskites | Hong, Jisook; Prendergast, David; Tan, Liang | In 2D hybrid organic–inorganic perovskites, we find that the formation of localized layer edge states leads to efficient electron–hole dissociation. | Session 69: Halide Perovskites: Theory |
| 941 | Effect of defect densities of n/i interface and the absorber layer in a perovskite solar cell by Solar Cell Capacitance Simulator-1D (SCAPS-1D) | Neupane, Ganga; Hari, Parameswar; Rathnasekara, Rusiri | In this study, we investigated the structural properties of perovskite solar cell (PSC) through simulations that would help to select optimum parameters before the actual fabrication process. | Session 69: Halide Perovskites: Theory |
| 942 | Intrinsic phonon-limited carrier mobilities and electron-phonon dynamics at finite temperature in lead-free halide double perovskite Cs2AgBi(X=Br,Cl)6 | Leveillee, Joshua; Giustino, Feliciano | In this first-principles investigation, we employ density functional perturbation theory (DFPT), Wannier-Fourier interpolation, and the Boltzmann transport equation (BTE) to calculate the electronic and phonon band structures, electron-phonon vertices, and intrinsic mobilities of electrons and holes in Cs 2AgBiX 6 (X=Br,Cl) at finite temperature. | Session 69: Halide Perovskites: Theory |
| 943 | The effects of static (non-thermal) vs. dynamic (thermal) local distortions on band gaps of cubic oxide and halide perovskites | Zhao, Xingang; Wang, Zhi; Malyi, Oleksandr; zunger, alex | We propose that these intrinsic DOWP’s form the kernel configurations from which thermally excited stochastic distortions seen in MD simulation. | Session 69: Halide Perovskites: Theory |
| 944 | Are hybrid perovskites really defect tolerant? | Zhang, Xie; Turiansky, Mark; Shen, Jimmy; Van de Walle, Chris | In recent years, great effort has been devoted to deducing the fundamental mechanisms that enable the high efficiency of hybrid perovskites. | Session 69: Halide Perovskites: Theory |
| 945 | Freestanding Sr2IrO4 nanomembranes: structural and optical properties | Shrestha, Sujan; Coile, Matthew; Zhu, Menglin; Souri, Maryam; Kim, Jiwoong; Pandey, Rina; Brill, Joe; Hwang, Jinwoo; Kim, Jong Woo; Seo, Ambrose | We report the structural and optical properties of nanoscale freestanding Sr 2IrO 4 thin film fabricated using a sacrificial water-soluble Sr 3Al 2O 6 layer. | Session 70: Iridates |
| 946 | Magnetic field dependence of second-harmonic generation in Sr2IrO4 | Seyler, Kyle; De La Torre, Alberto; Porter, Zach; Zoghlin, Eli; Polski, Robert; Nguyen, Mai; Nadj-Perge, Stevan; Wilson, Stephen; Hsieh, David | We investigated the SHG signal using magnetic-field-dependent SHG rotational anisotropy and wide-field SHG imaging combined with atomic force microscopy. | Session 70: Iridates |
| 947 | Reinvestigation of the low temperature phase of the pyrochlore iridate Eu2Ir2O7 | Puggioni, Danilo; Kissin, Peter; Liu, Xiaoran; Chakhalian, Jak; Averitt, Richard; Rondinelli, James | Here, using first principles calculations supported by low fluence pump-probe spectroscopy, we clarify how the low energy electronic structure of Eu 2Ir 2O 7 evolves with the emergence of all-in-all-out magnetic ordering. | Session 70: Iridates |
| 948 | Decoupling of magnetic and transport properties in single-crystal Sr2Ir1-xFexO4 | Hu, Bing; Zhao, Hengdi; Zhang, Yu; Ye, Feng; Cao, Gang | Decoupling of magnetic and transport properties in single-crystal Sr2Ir1-xFexO4 | Session 70: Iridates |
| 949 | Laser-Induced Transient Magnons in Sr3Ir2O7 Throughout the Brillouin Zone | Mazzone, Daniel; Meyers, Derek; Cao, Yue; Vale, James. G.; Dashwood, Cameron; Shi, Youguo; James, Andrew J. A.; Robinson, Neil; Lin, Jiaqi; Thampy, Vivek; Tanaka, Yoshikazu; Johnson, Allan; Miao, Hu; Wang, Ruitang; Assefa, Tadesse; Kim, Jung Ho; Casa, Diego; Mankowsky, Roman; Zhu, Diling; Alonso-Mor, Roberto; Song, Sanghoon; Yavas, Hasan; Katayama, Tetsuo; Yabashi, Makina; Kubota, Yuya | Our work suggests that materials with isotropic magnetic interactions are preferred to achieve rapid manipulation of magnetism. | Session 70: Iridates |
| 950 | Capturing and controlling antiferromagnetic fluctuations of pseudospin-half square lattice in artificial layered iridate. | Liu, Jian | I will discuss our recent investigation on artificial crystal Sr n+mIr nTi mO 3n+3m synthesized as perovskite (SrIrO 3) n/(SrTiO 3) m superlattices, which not only replicate the magnetic state and excitations but also afford remarkable tunabilities beyond the Ruddlesden-Popper phases, demonstrating the extraordinary sensitivity of the pseudospin-half electron to the structural modulations implemented by design. | Session 70: Iridates |
| 951 | Theoretical study of strain and superconductivity in Sr2IrO4 | Engström, Lena; Pereg-Barnea, Tami; Witczak-Krempa, William | In this work we investigate the multiorbital properties of Sr 2IrO 4, both with and without doping, under compressive epitaxial strain. | Session 70: Iridates |
| 952 | Bond directional anapole state in a spin-orbit coupled Mott insulator Sr2(Ir1−xRhx)O4 | Murayama, Hinako; Ishida, Kousuke; Kurihara, Ryo; ono, takahiro; Sato, Yuki; Kasahara, Yuichi; Watanabe, Hikaru; Yanase, Youichi; Cao, Gang; Mizukami, Yuta; Shibauchi, Takasada; Matsuda, Yuji; Kasahara, Shigeru | We provide a detailed study of the hidden order phase through the combined study of in-plane magnetic torque and the nematic susceptibility measurements [1]. | Session 70: Iridates |
| 953 | Quest for Quantum States via Field-Altering Technology | Cao, Gang; Zhao, Hengdi; Hu, Bing; Pellatz, Nick; Reznik, Dmitry; Schlottmann, Pedro; Kimchi, Itamar | The results presented in this talk demonstrate that the “ field-altered” materials not only are much less distorted but also exhibit phenomena absent in their “ non-altered” counterparts. | Session 70: Iridates |
| 954 | Thermal Conductivity and Thermoelectric Properties of the Spin-Orbit-Coupled Sr2IrO4 | Zhang, Yu; Leahy, Ian; Zhao, Hengdi; Hu, Bing; Ni, Yifei; Lee, Minhyea; Cao, Gang | We report results of our recent study onpresent a comprehensive study on in-plane thermal conductivity and thermoelectric properties in high quality single crystals Sr 2IrO 4 with a Neel temperature at 240 K. | Session 70: Iridates |
| 955 | Magnetic evolution in perovskite iridate Sr2IrO4 revealed by Raman scattering under pressure | Li, Xiang; Cooper, Scott; Krishnadas, Anjana; De La Torre, Alberto; Baumberger, Felix; Perry, Robin; Hsieh, David; Silevitch, Daniel; Rosenbaum, Thomas; Feng, Yejun | Here, we present optical Raman measurements of low frequency magnons on Sr 2IrO 4 single crystals to investigate the complex magnetic evolution under high pressure. | Session 70: Iridates |
| 956 | Raman scattering and transport properties of vanadium-doped iridium dioxide nanowires grown via chemical vapor deposition | Coughlin, Amanda; Ruch, Thomas; Zhan, Xun; Tong, Tian; Delgass, Isaac; Lehman, Brock; Zhu, Hanyu; Bao, Jiming; Zhang, Shixiong | In this talk, we report on the synthesis of vanadium-doped IrO 2 nanowires over a broad range of dopant concentrations grown via chemical vapor deposition. | Session 70: Iridates |
| 957 | Electrical tuning of Metamagnetic Transition of Quasi-2D Jeff=1/2 Antiferromagnet by In Situ Anisotropic Strain | Pandey, Shashi; Zhang, Han; Hao, Lin; Yang, Junyi; Sanchez, Joshua; Huang, Qing; Noordhoek, Kyle; Xing, Chengkun; Gong, Dongliang; May, Andrew; Chu, Jiun-Haw; Kim, Jong-Woo; Ryan, Philip; Zhou, Haidong; Liu, Jian | In this work, we investigate the tuning of the metamagnetic transition of the AF structure in Sr 2IrO 4 by applying anisotropic strain of the B 2g symmetry. | Session 71: Iridates and Kitaev Materials |
| 958 | Evidence of a weakly-correlated Majorana liquid in the Kitaev magnet Ag3LiIr2O6 | Heath, Joshuah; Bahrami, Faranak; Movshovich, Roman; Chen, Xiao; Bedell, Kevin; Tafti, Fazel | In this work, we describe the apparent Sommerfeld coefficient and exotic T-dependence in the specific heat of Ag3LiIr2O6 via a Landau-Fermi liquid theory of itinerant Majorana-like quasiparticles. | Session 71: Iridates and Kitaev Materials |
| 959 | Theory of two-dimensional nonlinear spectroscopy for the Kitaev spin liquid | Choi, Wonjune; Lee, Ki Hoon; Kim, Yong-Baek | In this talk, we discuss how two-dimensional nonlinear spectroscopy can sharply reveal distinctive signatures of fractionalized excitations in quantum spin liquids by considering the example of the exactly solvable Kitaev honeycomb model. | Session 71: Iridates and Kitaev Materials |
| 960 | Spontaneous Chiral-Spin Ordering in Spin-Orbit Coupled Honeycomb Magnets | Luo, Qiang; Stavropoulos, Panagiotis Peter; Kee, Hae-Young | Here, we study a generic spin model and discover a novel chiral-spin ordering with spontaneous broken time-reversal symmetry near the dominant Γ region. | Session 71: Iridates and Kitaev Materials |
| 961 | Multicritical pinch-offs on the Triangular and Kagome lattice | Rakala, Geet; Damle, Kedar | We extend our analysis to the frustrated Kagome Ising antiferromagnet wherein a similar two-step melting of the three-sublattice ordered phase can be tuned into a multicritical pinch-off. | Session 71: Iridates and Kitaev Materials |
| 962 | Comprehensive control of the metamagnetism of antiferromagnet Sr2IrO4 via pseudo Jahn-Teller Effect | Zhang, Han; Hao, Lin; Yang, Junyi; Mutch, Joshua; Liu, Zhaoyu; Huang, Qing; Noordhoek, Kyle; May, Andrew; Chu, Jiun-Haw; Kim, Jong Woo; Ryan, Philip; Zhou, Haidong; Liu, Jian | Here we show that, by applying anisotropic strain up to only 0.05%, we can in-situ modulate the metamagnetic transition field by almost 300% of the spin-orbit-coupled Mott insulator Sr 2IrO 4, which is an important representative of the 5d transition metal oxides. | Session 71: Iridates and Kitaev Materials |
| 963 | Magnetic phase transition in mott-insulating ferrimagnetic Lu2NiIrO6 | Bhandari, Govinda; Kaphle, Gopi; Yadav, Dinesh; Paudyal, Durga | Using the first-principles density functional approach, here, we investigate electronic and magnetic properties of newly discovered double perovskite Lu2NiIrO6 under the cooperative effect of Coulomb interaction (U) for Ni-3d and Ir-5d elements and spin orbit coupling (SOC). | Session 71: Iridates and Kitaev Materials |
| 964 | Kitaev material candidates in the f-block | Ramanathan, Arun; Daum, Marcus; Mourigal, Martin; La Pierre, Henry | In this talk, I will present our work on a lanthanide based, Kitaev material candidate with a potential Jeff =1/2 ground state. | Session 71: Iridates and Kitaev Materials |
| 965 | Revealing divergent length scales in the Kitaev honeycomb model with quantum Fisher information. | Lambert, James; Sorensen, Erik | We present results for the QFI in the Kitaev honeycomb model (KHM), where the derivatives of the QFI with respect to the driving parameter detect the presence of the gapped-gapless phase transition by. | Session 71: Iridates and Kitaev Materials |
| 966 | The nature of complex magnetic interactions and the role of domain dynamics in Sr3(Ni,Co)IrO6 | Chikara, Shalinee; Haskel, Daniel; Rosenberg, Richard; Cheong, Sang-Wook; Zapf, Vivien | I present the result of our magnetization and, x-ray spectroscopy and dichroism studies to shed light on these questions. | Session 71: Iridates and Kitaev Materials |
| 967 | Lattice dynamics in the spin-1/2 frustrated Cu-based kagome compounds | Li, Ying; Pustogow, Andrej; Biesner, Tobias; Roh, Seulki; Bories, Mathias; Puphal, Pascal; Krellner, Cornelius; Dressel, Martin; Valenti, Roser | We investigate the lattice dynamics in herbertsmithite ZnCu 3(OH) 6Cl 2 and a newly synthesized Cu-based Kagome compound Y 3Cu 9(OH) 19Cl 8 [1] by a combination of infrared spectroscopy measurements and ab initio density functional theory calculations. | Session 71: Iridates and Kitaev Materials |
| 968 | Phonon damping by magnetic fluctuations in the magnetic spin-orbit insulator, Ba4Ir3O10 | Sokolik, Aaron; Pellatz, Nick; Roy, Susmita; Cao, Gang; Reznik, Dmitry | We will present results of Raman scattering experiments on Sr-doped, undoped and magnetic field-grown samples of Ba 3Ir 4O 10, which demonstrate damping of the phonons by magnetic fluctuations. | Session 71: Iridates and Kitaev Materials |
| 969 | Strain engineering of the magnetic multipole moments and anomalous Hall effect in pyrochlore iridate thin films | Kim, Woo Jin; Oh, Taekoo; Song, Jeongkeun; Ko, Eun Kyo; Li, Yangyang; Mun, Junsik; Kim, Bongju; Son, Jaeseok; Yang, Zhuo; Kohama, Yoshimitsu; Kim, Miyoung; Yang, Bohm-Jung; Roh, Tae Won | Accordingly, a theoretical study showed that higher-rank multipoles formed by a cluster of spins (cluster multipoles) can generate the anomalous Hall Effect without magnetization. | Session 71: Iridates and Kitaev Materials |
| 970 | Effects of exchange distortions and spin rotation on the spin dynamics of the magnetic Kagome lattice | Coker, Abigail; Saxena, Avadh; Haraldsen, Jason | In this talk, we examine the effect of distorted magnetic interactions in the Kagome lattice on the spin-wave dynamics. | Session 72: Kagome & Triangular Systems |
| 971 | Fracton behavior in frustrated kagome spin models | Reuther, Johannes; Hering, Max; Yan, Han | Here, we discuss fracton behavior in simple classical spin models on the kagome lattice with frustrated two-body interactions only. | Session 72: Kagome & Triangular Systems |
| 972 | Thermal and dynamical properties of the S=1/2 bilayer breathing-kagome Heisenberg magnet – application to Ca10Cr7O28 – | Shimokawa, Tokuro; Pohle, Rico; Yan, Han; Shannon, Nicholas | Recent experimental studies suggested that Ca 10Cr 7O 28 [1] is a promising candidate for a quantum spin liquid (QSL) ground state. | Session 72: Kagome & Triangular Systems |
| 973 | Role of chemical pressure on the electronic and magnetic properties of the spin-1/2 kagome mineral averievite | Dey, Dibyendu; Botana, Antia | Role of chemical pressure on the electronic and magnetic properties of the spin-1/2 kagome mineral averievite | Session 72: Kagome & Triangular Systems |
| 974 | Resonant inelastic x-ray scattering study of vector chiral ordered kagome antiferromagnet | Datta, Trinanjan; Xiong, Zijian; Yao, Dao-Xin | We study the resonant inelastic x-ray scattering (RIXS) features of vector chiral ordered kagome antiferromagnets. | Session 72: Kagome & Triangular Systems |
| 975 | Topological Quantum Many-Body Scars in Quantum Dimer Models on the Kagome Lattice | Wildeboer, Julia; Seidel, Alexander; N S, Srivatsa; Nielsen, Anne; Erten, Onur | We present a general strategy to turn classes of frustration free lattice models into similar classes containing quantum many-body scars within the bulk of their spectrum while preserving much or all of the original symmetry. | Session 72: Kagome & Triangular Systems |
| 976 | Spin-dynamics of the Lieb lattice with variable exchange parameters | Pagan, Jose; Saxena, Avadh; Haraldsen, Jason | In this talk, we discuss the effects of variable exchange interactions on the spin dynamics of the Lieb lattice. | Session 72: Kagome & Triangular Systems |
| 977 | Characterizing the Spin-½ Heisenberg model on the triangular lattice through the Dynamical Spin Structure Factor | Tang, Ta; Moritz, Brian; Devereaux, Thomas | Here, we use exact diagonalization on a series of finite-size clusters to analyze the character of the ground state and lowest-lying the excited states of the model for various values of J2. | Session 72: Kagome & Triangular Systems |
| 978 | Magnetization plateaux in the anisotropic triangular quantum antiferromagnet Cs2CoBr4 | Povarov, Kirill; Facheris, Leonardo; Velja, Stefan; Blosser, Dominic; Yan, Zewu; Gvasaliya, Severian; Zheludev, Andrey | We report the highly unusual magnetic phase diagram of a novel frustrated antiferromagnet Cs 2CoBr 4. | Session 72: Kagome & Triangular Systems |
| 979 | Measurement of a 1/2 magnetization plateau in a triangular antiferromagnet | Haley, Shannon; Weber, Sophie; Cookmeyer, Taylor; Parker, Daniel; Maniv, Eran; Maksimovic, Nikola; John, Caolan; Doyle, Spencer; Maniv, Ariel; Ramakrishna, Sanath; Reyes, Arneil; Singleton, John; Moore, Joel; Neaton, Jeffrey; Analytis, James | This talk will discuss our discovery of a ½ magnetization plateau in a frustrated antiferromagnet on a triangular lattice using fields up to 60T, as well as our minimal model, informed by ab initio calculations, that predicts this behavior. | Session 72: Kagome & Triangular Systems |
| 980 | Lattice dynamics in the Kagome metal Sc3Mn3Al7Si5 | Li, Xiyang; Reig-i-Plessis, Dalmau; Liu, Pengfei; Wu, Shan; Hallas, Alannah; Stone, Matthew; Broholm, Collin; Aronson, Meigan | The partial phonon DOS calculation shows that the phonon DOS arises mainly from the Sc atoms, while that of the Mn atoms makes only a small contribution. | Session 72: Kagome & Triangular Systems |
| 981 | Unconventional phase transitions in the classical J1-J2 XY antiferromagnet on the kagome lattice | Kakizawa, Fumiya; Misawa, Takahiro; Shinaoka, Hiroshi | In this talk, we investigate the finite-temperature phase diagram of classical J1-J2 XY antiferromagnets on the kagome lattice through extensive Monte Carlo simulations. | Session 72: Kagome & Triangular Systems |
| 982 | STM study of electron-phonon many-body interplay in a frustrated paramagnet | Jiang, Yuxiao; Yin, Jiaxin; Shumiya, Nana; Mardanya, Sougata; Zhang, Songtian; Hasan, Zahid; Lei, Hechang | Through the self-energy analysis, first-principles calculation, and a lattice vibration model, we present evidence that this mode arises from the geometrically frustrated phonon flat-band, which is the lattice bosonic analog of the kagome electron flat-band. | Session 72: Kagome & Triangular Systems |
| 983 | Stuffed honeycomb lattice in magnetic field | Sahoo, Jyotisman; Flint, Rebecca | In the current work, we analyze the phase diagram of the Heisenberg model with Dzyaloshinskii-Moriya (DM) interactions on the stuffed honeycomb lattice in a magnetic field. | Session 72: Kagome & Triangular Systems |
| 984 | Spin excitations in single crystal barlowite Cu4(OD)6FBr—a kagome quantum antiferromagnet | He, Wei; Smaha, Rebecca; Wen, Jiajia; Jiang, Mingde; Qiu, Yiming; Lee, Young | In this talk, I will present our recent inelastic neutron scattering data taken on coaligned crystals. | Session 72: Kagome & Triangular Systems |
| 985 | Ferromagnetic Kitaev interactions and magnetic anisotropy in alpha-RuCl3 | Kim, Young-June | We present resonant elastic and inelastic X-ray scattering data that provide unambiguous experimental constraints to the two leading terms in the magnetic interaction Hamiltonian. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 986 | Phononic Structure of Kitaev Quantum Spin Liquid Candidate Material alpha-RuCl3 part 1: experiment | Mu, Sai; Dixit, Kiranmayi; Cheng, Yongqiang; Banerjee, Arnab; Berlijn, Tom | We investigate the phononic structure of alpha-RuCl3 via Inelastic Neutron Scattering experiments and Density Functional Theory. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 987 | Phononic Structure of Kitaev Quantum Spin Liquid Candidate Material alpha-RuCl3 part 2: theory | Mu, Sai; Dixit, Kiranmayi; Cheng, Yongqiang; Banerjee, Arnab; Berlijn, Tom | We investigate the phononic structure of alpha-RuCl3 via Inelastic Neutron Scattering experiments and Density Functional Theory. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 988 | Emergence of novel magnetic quasiparticles and spin liquid physics in iridates | Dean, Mark | Here we solve this mystery using resonant inelastic x-ray scattering (RIXS) to measure the magnetic excitation spectrum, finding that it is dominated by spinons. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 989 | X-ray Absorption Studies of Structural Distortion in Ag3LiIr2O6 | De La Torre, Alberto; Zager, Benjamin; Bahrami, Faranak; Fabbris, Gilberto; Tafti, Fazel; Plumb, Kemp | X-ray Absorption Studies of Structural Distortion in Ag3LiIr2O6 | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 990 | Electric Field Induced Mott Insulator to Soft-Gap Transition in α-RuCl3 | Frick, Jordan; Sridhar, Samanvitha; O’Donnell, Shaun; Maggard, Paul; Dougherty, Daniel | Here, we report new experiments that induce a transition by utilizing the high electric fields under a scanning tunneling microscope (STM) tip. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 991 | Time Scales of Excited State Relaxation in α-RuCl3 Observed by Time-Resolved Two Photon Photoemission Spectroscopy | Nevola, Daniel; Bataller, Alexander; Kumar, Ankit; Sridhar, Samanvitha; Frick, Jordan; O’Donnell, Shaun; Ade, Harald; Maggard, Paul; Kemper, Alexander; Gundogdu, Kenan; Dougherty, Daniel | We have studied the photoexcitation dynamics in a spin-orbit assisted Mott insulator α-RuCl 3 using time resolved two photon photoemission spectroscopy and differential reflection spectroscopy. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 992 | Magnetoelastic coupling and effects of uniaxial strain in α-RuCl3 from first principles | Riedl, Kira; Kaib, David; Biswas, Sananda; Winter, Stephen; Valenti, Roser | Using large-scale first-principles simulations we obtain a magnetoelastic Hamiltonian of α-RuCl 3, that reveals a highly nontrivial interplay of different magnetic interactions with the lattice 1. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 993 | Probing magnetic ordered states in thin crystals of spin-orbit assisted Mott insulators using a graphene heterostructure | Molina, Everardo; Qubbaj, Sara; Nagarajan, Vikram; Bergner, Derek; Arriaga, Isaac; Koford, Blake; Analytis, James; Ojeda-Aristizabal, Claudia | Here, we present signature of magnetic ordered states in these materials through a van der Waals heterostructure that exploits the conducting character of graphene. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 994 | Nature of magnetic excitations in the high-field phase of α-RuCl3 | Zvyagin, Sergei; Ponomaryov, Alexei; Zviagina, Larysa; Wosnitza, Joachim; Kelley, Paula; Banerjee, Arnab; Yan, Jiaqiang; Bridges, Craig; Mandrus, David; Nagler, Stephen | Most importantly, we show that the low-temperature ESR response beyond the boundary of the magnetically ordered region is dominated by single- and two-particle processes with magnons as elementary excitations. | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |
| 995 | X-ray scattering studies of elementary excitations of α-RuCl3 | Lebert, Blair; Kim, Subin; Bisogni, Valentina; Jarrige, Ignace; Barbour, Andi; Alatas, Ahmet; Said, Ayman; Kim, Young-June | We investigated the Kitaeuv quantum spin liquid candidate α-RuCl 3 using resonant inelsatic x-ray scattering (RIXS) and inelastic x-ray scattering (IXS). | Session 73: Kitaev RuCl3 and Spin Liquid Related Iridates |