Highlights of Materials Physics (DMP) Talks @ APS 2020 March Meeting (1)
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2020, the meeting was canceled due to concerns over the rapid spread of 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 | Discovery of Intrinsic Two-dimensional Ferromagnetism in CrTe2 Thin films | Zhang, Xiaoqian; Cook, Jacob; Lu, Qiangsheng; Bian, Guang | In this work, we report robust 2D ferromagnetism in chromium ditelluride (CrTe 2) nanofilms whose electronic structure and magnetic properties are clearly resolved by angle-resolved photoemission spectroscopy (ARPES), superconducting quantum interference device (SQUID) and X-ray magnetic circular dichroism (XMCD). | Session 1: 2D Magnetic Materials |
| 2 | Magnetic field- and temperature-dependent resonant Raman spectroscopy of bulk CrI3 | Li, Siwen; Ye, Zhipeng; Luo, Xiangpeng; Ye, Gaihua; Tian, Shangjie; Lei, Hechang; Sun, Kai; He, Rui; Zhao, Liuyan | In this talk, we will present our results on temperature- and magnetic field-dependent resonant Raman spectroscopy studies on bulk CrI 3. | Session 1: 2D Magnetic Materials |
| 3 | Electric-Field Control of 2D Magnetism in Bilayer VI3 | Nguyen, Thi Phuong Thao; Yamauchi, Kunihiko; Oguchi, Tamio | In this presentation, we will present our first-priciple study on the magnetic properties in bilayer VI 3 and the influence of applied electric-fields on the magnetism. | Session 1: 2D Magnetic Materials |
| 4 | Light-controlled magnetism in vanadium-doped tungsten disulfide monolayers | Ortiz Jimenez, Valery; Pham, Yen; Kalappattil, Vijaysankar; Zhang, Fu; Terrones, Mauricio; Phan, Manh-Huong | In this work, we show light-mediated magnetism in V-WS 2 at RT. | Session 1: 2D Magnetic Materials |
| 5 | Strain Tuning of Magnetic Order in Two-dimensional Magnets | Jiang, Shengwei; Xie, Hongchao; Weber, Daniel; Goldberger, Joshua; Shan, Jie; Mak, Kin Fai | Here we demonstrate that the magnetic order in 2D CrI 3 can also be effectively tuned by applying in-plane strain. | Session 1: 2D Magnetic Materials |
| 6 | Tuning Magnetism of Monolayer Tungsten Disulfide by Transition Metal Doping | Pham, Yen; Ortiz Jimenez, Valery; Kalappattil, Vijaysankar; Zhang, Fu; Terrones, Mauricio; Phan, Manh-Huong | Theoretical investigations of 2D transition metal dichalcogenides (TMDs) have predicted promising perspectives for inducing intrinsic FM in 2D TMD semiconductors by transition metal doping. | Session 1: 2D Magnetic Materials |
| 7 | Magnetic Correlations in the Quasi-2D Semiconducting Ferromagnet CrGeTe3 | Williams, Travis; Aczel, Adam; Ortiz, Brenden; Sarte, Paul; Wilson, Stephen | In this study, we use neutron scattering to measure the static and dynamic magnetic properties. | Session 1: 2D Magnetic Materials |
| 8 | First-principles theory of proximity spin-orbit torque on a two-dimensional magnet: Current-driven antiferromagnet-to-ferromagnet reversible transition in bilayer CrI3 | Dolui, Kapildeb; Petrovic, Marko; Zollner, Klaus; Plechac, Petr; Fabian, Jaroslav; Nikolic, Branislav | Using first-principles quantum transport approach, we predict that injecting unpolarized charge current parallel to the interface of bilayer-CrI 3/monolayer-TaSe 2 van der Waals heterostructure will induce spin-orbit torque (SOT) and thereby driven dynamics of magnetization on the first monolayer of CrI 3 in direct contact with TaSe 2. | Session 1: 2D Magnetic Materials |
| 9 | Large anomalous Nernst effect in a van der Waals ferromagnet Fe3GeTe2 | Xu, Jinsong; Phelan, William; Chien, Chia-Ling | Here, we report the observation of large anomalous Nernst effect in Fe 3GeTe 2. | Session 1: 2D Magnetic Materials |
| 10 | Unconventional magnetic behavior in two-dimensional layered CrTe2 films | CHI, HANG; Ou, Yunbo; Heiman, Don; Moodera, Jagadeesh | Here, we explore the behavior of a new van der Waals (vdW) TMD, CrTe 2 epitaxial films with apparent C 6 in-plane symmetry. | Session 1: 2D Magnetic Materials |
| 11 | Ultimate tunability of ferromagnetic anisotropy in chromium mixed halides | Tafti, Fazel; Tartaglia, Thomas; Bahrami, Faranak; Tang, Joseph | We present a phase diagram of all compositions of mixed halides and demonstrate how the critical temperature, Weiss constant, and magnetic anisotropy are continuously tuned across the series. | Session 1: 2D Magnetic Materials |
| 12 | Spin-dependent scattering in 2D van der Waals ferromagnet Fe0.29TaS2 and its heterostructure | Cai, Ranran; lv, peng; Xing, Wenyu; Yao, Yunyan; Ma, Yang; Zhou, Huibin; Li, Boning; Chen, Yangyang; Jia, Shuang; Zutic, Igor; Xie, Xincheng; Sun, Qing-Feng; Han, Wei | In this talk, we will present the spin-scattering mechanisms in quasi-2D van der Waals ferromagnet. | Session 1: 2D Magnetic Materials |
| 13 | Stacking Dependence of the Chern Number in a Ferromagnetic Topological Magnon Insulator Heterostructure | Hofer, Stephen; Datta, Trinanjan; Mazumdar, Dipanjan | In this work we focus on the topological magnetic features of these materials as they might be grown in the few-layer regime. | Session 1: 2D Magnetic Materials |
| 14 | Quantum critical point and ferromagnetic semiconducting behavior in p-type FeAs2 | Lei, Bing-Hua; Fu, Yuhao; Feng, Zhenzhen; Singh, David | We show that p-type FeAs 2 is an example. | Session 1: 2D Magnetic Materials |
| 15 | Temperature Dependence of the Anomalous Hall Effect from Electron Interactions | Li, Songci; Levchenko, Alex | We consider the impact of electron-electron interactions on the temperature dependence of the anomalous Hall effect in disordered conductors. | Session 1: 2D Magnetic Materials |
| 16 | Two-dimensional ReS2 for nonlinear photonics | Smith, Benjamin; Rusimova, Kristina; Gorbach, Andriy; Hu, Juejun; Deckoff-Jones, Skylar; Wolverson, Daniel | Here, we demonstrate that this anisotropic crystal structure is highly useful for incorporating such 2D flakes within waveguides. | Session 2: 2D Photonics and Optoelectronics |
| 17 | THz Photoconductive Antennas Using Thin Black Phosphorus | Doha, M. Hasan; F. Rawwagah, Ahmad; P. Thompson, Josh; Fereidouni, Arash; Watanabe, Kenji; Taniguchi, Takashi; Huang, Miaoqing; O. El-Shenawee, Magda; Churchill, Hugh | We report the fabrication and characterization of THz photoconductive antennas using thin (~50 nm) black phosphorus (BP) as the photoconductor and hexagonal boron nitride (hBN) as a capping layer to prevent oxidation of BP and enhance absorption. | Session 2: 2D Photonics and Optoelectronics |
| 18 | Defect and interface engineering for high-performance 2D photodetectors | ni, zhenhua | We demonstrate that the trap states in 2D ReS 2 could be efficiently modulated by defect engineering through molecule decoration, and the both the response time and responsivity of the device is greatly improved [2]. | Session 2: 2D Photonics and Optoelectronics |
| 19 | Lithographic bandgap engineering of graphene on the 10 nm scale: the role of edges | Gammelgaard, Lene; Jessen, Bjarke; Caridad, Jose; Thomsen, Morten; Booth, Timothy; Taniguchi, Takashi; Watanabe, Kenji; Thomsen, Joachim; Mackenzie, David; Pedersen, Thomas; Brandbyge, Mads; Jauho, Antti-Pekka; Bøggild, Peter | Early theoretical work predicted that the bandstructure of graphene could be engineered by nanopatterning, such as nanoribbons and antidot lattices. | Session 2: 2D Photonics and Optoelectronics |
| 20 | Graphene Double-Layer Heterostructure Photodetectors with Broadband, High and Fast Responsivity at Room Temperature | Vinh, Ho; Wang, Yifei; Henschel, Zachary; Cooney, Michael; Nguyen, Vinh | Here, we report photodetectors based on two graphene single-layers separated by a 5-nm Ti 2O 3 thin-film engineered by the e-beam evaporation method. | Session 2: 2D Photonics and Optoelectronics |
| 21 | Mismatch-free tunnel spin contacts by photo-induced molecular functionalization of single layer graphene | Natera Cordero, Noel; Toscano-Figueroa, Jesus; Guarochico, Victor; Bandurin, Denis; Anderson, Christopher; Grigorieva, Irina; Vera Marun, Ivan | We overcame this problem by growing the alumina barriers on graphene functionalized with phenyl radicals. | Session 2: 2D Photonics and Optoelectronics |
| 22 | High-performance WSe2 lateral pn-homojunction achieved with oxygen plasma-treatment for broadband photodetector applications | Mitta, Sekhar Babu; ALI, FIDA; Zheng, Yang; Yoo, Won Jong | Here, we demonstrate the fabrication of WSe 2 lateral pn-homojunction via oxygen (O 2) plasma-doping for high-performance broadband photodetector applications. | Session 2: 2D Photonics and Optoelectronics |
| 23 | Stamping of Naked and Suspended 2D Materials to Engineer Light Absorption | Rebollo, Israel; Rodrigues Machado, Fernanda Cristina; Melin, Gareth; Champagne, Alexandre | We present a nitrocellulose-based method to manipulate naked and suspended 2DM one by one. | Session 2: 2D Photonics and Optoelectronics |
| 24 | Novel Plasmonic Waveguides from Coulomb Engineered Two-Dimensional Materials | Jiang, Zhihao; Haas, Stephan; Roesner, Malte | Here we present how these plasmonic excitations can be spatially confined within a homogeneous 2D material with the help of structured heterogeneous dielectric substrates. | Session 2: 2D Photonics and Optoelectronics |
| 25 | Enhanced resonant Raman spectrum of multilayer WS2 with thin film plasmonic cavity | Wang, Chun Yuan; Lin, Meng Hsien; Chen, Hung Ying; Quan, Jiamin; Choi, Junho; Li, Xiaoqin (Elaine); Gwo, Shangjr; Shih, Chih-Kang | Here, we report investigations of exciton resonance Raman spectroscopy assisted by plasmonic thin film cavity from single monolayer to tens of monolayers in WS2. | Session 2: 2D Photonics and Optoelectronics |
| 26 | Optical temperature determination during laser annealing of graphite oxide | Nandyala, Shashank ram; Murphy, Joseph; Seas, Michael; Jain, Vivek; Kattel, Subash; Pikal, Jon; Johnson, Patrick; Ackerman, John; Rice, WIlliam | Here, we show that this laser-based technique creates a localized, optically induced thermal reaction in GO. | Session 2: 2D Photonics and Optoelectronics |
| 27 | Optical probe of the low doping regime in graphene: Comparison of Raman spectroscopy and transport measurements | Chen, Zhuofa; Vutukuru, Mounika; Swan, Anna | We compare charge density estimated from Raman measurements with electrical transport measurement, the benchmark method for evaluating charge density fluctuations and other scattering mechanism. | Session 2: 2D Photonics and Optoelectronics |
| 28 | Probing strong light-matter interaction in the optically thin limit | Ma, Eric Yue; Heinz, Tony | Here we present a systematic study of Reststrahlen-like reflection bands when the material transitions from optically thick to optically thin. | Session 2: 2D Photonics and Optoelectronics |
| 29 | First-principles studies of defect-induced electron-phonon interactions in 2D semiconductors | Lee, Jun-Ho; Tan, Liang; Haber, Jonah; Cochrane, Katherine; Schuler, Bruno; Weber-Bargioni, Alexander; Neaton, Jeffrey | In this talk, I will summarize calculations of electron-phonon interactions in monolayer TMDs with point defects using density functional theory and density-functional perturbation theory. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 30 | Defect hydrogenation in monolayer transition metal dichalcogenides | Gu, Lehua; Zhang, Guanqun; Huang, Di; Zhang, Shuai; Wu, Shiwei | In this talk, we will present our optical spectroscopic study on the defect engineering of monolayer TMDs through hydrogenation. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 31 | Optical quantum emitters in monolayer MoS2 fabricated with nm-precision by He ion microscopy | Mitterreiter, Elmar; Schuler, Bruno; Weber-Bargioni, Alexander; Holleitner, Alexander; Kastl, Christoph | Here, we investigate atomistic defects in MoS 2 deliberately induced by focused He ion bombardment. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 32 | Crucial Role of many-body van der Waals interaction in understanding the stability of point defects in MoS2 monolayer | Singh, Arunima; Bhattacharya, Saswata | The present study investigates the stability of native point defects in MoS 2 monolayer by first-principles based approach under the framework of density functional theory (DFT). | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 33 | Electrical control of neutral and charged excitons in few-layer InSe | Lu, Zhengguang; Shcherbakov, Dmitry; Jiang, Yuxuan; Memaran, Shahriar; Zheng, Wenkai; Taniguchi, Takashi; Watanabe, Kenji; Balicas, Luis; Lau, Chun Ning; Smirnov, Dmitry | By adjusting the Fermi energy, we can tune the PL emission so that the PL spectra are dominated either by positively charged or negatively charged trions. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 34 | Trions in doped MoS2 monolayer. | Zhumagulov, Yaroslav; Vagov, Alexei; Gulevich, Dmitry; Perebeinos, Vasili | Here, we solve Bethe-Salpeter equation for the three particle wavefunction at finite momentum. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 35 | Visualizing Electrically Driven Photon Emission from Individual Defects in WS2 with Atomic Resolution | Schuler, Bruno; Cochrane, Katherine; Lee, Jun-Ho; Kastl, Christoph; Barnard, Ed; Wong, Ed; Borys, Nicholas; Schwartzberg, Adam; Ogletree, Frank; Neaton, Jeffrey; de Abajo, Javier Garcia; Weber-Bargioni, Alexander | We identified isoelectronic chalcogen and transition metal substitutions as the dominant defects based on their unique electronic fingerprint [1,2]. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 36 | Unexpected symmetries in twisted bilayer MoSeθ | Mahadevan, Priya; Kumari, Poonam | We examined this by rotating the top layer of the bilayer by an angle θ with respect to the lower layer. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 37 | Twist-Angle Dependence of Moiré Excitons in MoSe2/MoS2 Twisted Heterobilayers | Lin, Bo-Han; Chao, Yung-Chun; Lee, Chien-Ju; Chu, Fu-Hsien; Cho, Le-Chih; Lu, Li-Syuan; Su, Jung-Jung; Chang, Wen-Hao | Here we report on the study of moiré excitons in MoSe 2/MoS 2 hBLs fabricated by stacking a large MoSe 2 flake on an ensemble of highly-oriented MoS 2 flakes grown by chemical vapor deposition. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 38 | Twist-angle dependent interlayer exciton diffusion in MoS2-MoSe2 heterobilayers | Lee, Chien-Ju; Lin, Bo-Han; Chu, Fu-Hsien; Cho, Le-Chih; Lu, Li-Syuan; Chang, Wen-Hao | Here we study the influence of moiré periodicity on the IX diffusion in MoS 2-MoSe 2 HBLs. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 39 | Exciton physics in organic-inorganic 2D perovskites | Blancon, Jean-Christophe; Zhang, Hao; Li, Wenbin; Kanatzidis, Mercouri; Stier, Andreas; Even, Jacky; Mohite, Aditya | Here, using optical spectroscopy and magneto-absorption, coupled with structural probes, we report the dependence of the formation, dynamics, and recombination of exciton states on the structural and compositional details of 2DPKs . | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 40 | Plasmon-Resonant Enhancement of Photocatalysis on Monolayer WSe2 | Chen, Jihan; Cronin, Steve | We present plasmonic enhancement of photocatalysis by depositing 5 nm Au nanoislands onto tungsten diselenide (WSe 2) monolayer films. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 41 | First principles studies of magnetic ion-intercalated transition metal dichalcogenide bilayers | Reichanadter, Jonathan; Peterson, Elizabeth; Neaton, Jeffrey | Monolayer transition metal dichalcogenides (TMDs) offer a promising framework for valleytronic applications given their degenerate, yet non-equivalent K,K’ points from broken inversion symmetry which exhibit significant spin-orbit interaction induced spin-valley coupling. | Session 3: 2D Semiconductors: Defects, Twists, and Optical Properties |
| 42 | Stacking dependent 2D magnetism | Wu, Shiwei | In this talk, I will present two of our recent studies in this direction. | Session 4: 2D Semiconductors: Magnetism |
| 43 | Electronic properties of magnetically ordered topological semimetals. | Kaminski, Adam | In this talks we will present ARPES studies of several magentically ordered topological systems, where magentic ordering allows to tune and control the topological features leading to observation of novel groundstates. | Session 4: 2D Semiconductors: Magnetism |
| 44 | Probing magnetic orders and stacking patterns in bilayer CrI3 by theoretical Raman scattering | Liang, Liangbo | I will present a Raman spectra map of bilayer CrI 3 with different stacking patterns and spin orderings under both linearly and circularly polarized light for guiding experimental identification. | Session 4: 2D Semiconductors: Magnetism |
| 45 | Imaging domains and defects in the stacking of few-layer and twisted CrI3 | Ray, Ariana; Shao, Yu-Tsun; Xu, Yang; Sivadas, Nikhil; Li, Tingxin; Wang, Zefang; Shan, Jie; Mak, Kin Fai; Muller, David | Here we explore the structural arrangements found as the CrI3 thickness is systematically reduced to the monolayer limit using 4D-STEM electron diffraction and atomic resolution imaging. | Session 4: 2D Semiconductors: Magnetism |
| 46 | Raman spectroscopy studies of spin-lattice coupling in bilayer CrI3 | Jin, Wencan; Kim, Hyun; Ye, Zhipeng; Ye, Gaihua; Yang, Bowen; Tian, Shangjie; Lei, Hechang; Tsen, Adam; He, Rui; Zhao, Liuyan | In this talk, we will present Raman spectroscopic evidence of spin-lattice coupling in bilayer CrI 3. | Session 4: 2D Semiconductors: Magnetism |
| 47 | Topological spin waves in 2D CrI3: an itinerant fermion description | Costa, Antonio; Santos, Daniel; Peres, Nuno; Fernandez-Rossier, Joaquin | We present a theory of spin waves in ferromagnetic CrI 3 monolayers based on the calculation of the renormalized spin susceptibility, computed using an extended multi-orbital Hubbard model obtained from first-principles calculations. | Session 4: 2D Semiconductors: Magnetism |
| 48 | Magneto-optical properties of CrI3, CrBr3 and CrCl3 monolayers: chemical trends and excitonic effects | Molina-Sanchez, Alejandro; Catarina, Gonçalo; Sangalli, Davide; Fernandez-Rossier, Joaquin | We combine density functional theory calculations and many-body perturbation theory. | Session 4: 2D Semiconductors: Magnetism |
| 49 | Evidence of the polaronic character of excitons in a two-dimensional ferromagnet | Ye, Zhipeng; Ye, Gaihua; He, Rui; Kim, Hyun; Yang, Bowen; Tsen, Adam; Jin, Wencan; Horng, Jason Shih An; Deng, Hui; Sun, Kai; Zhao, Liuyan | Here we use linear absorption spectroscopy to identify the exciton resonance transitions in bilayer CrI 3. | Session 4: 2D Semiconductors: Magnetism |
| 50 | Switching 2D Magnetic States via Pressure Tuning of Layer Stacking | Song, Tiancheng; Fei, Zaiyao; Yankowitz, Matthew; Lin, Zhong; Jiang, Qianni; Hwangbo, Kyle; Zhang, Qi; Sun, Bosong; Taniguchi, Takashi; Watanabe, Kenji; McGuire, Michael; Graf, David; Cao, Ting; Chu, Jiun-Haw; Cobden, David; Dean, Cory; Xiao, Di; Xu, Xiaodong | For 2D magnets, theory suggests that the interlayer exchange coupling strongly depends on layer separation, while the stacking arrangement can even change the sign of the interlayer magnetic exchange, thus drastically modifying the ground state. | Session 4: 2D Semiconductors: Magnetism |
| 51 | Uncovering two-dimensional intrinsic ferromagnetism from host antiferromagnet via super-exchange interaction modulation | Zhang, Fang; Shi, xingqiang; Louie, Steven; Tang, Zi Kang | Here, we report an effective strategy to design ferromagnetic single crystals based on our previous extended super-exchange theory for polyvalent anion materials, e.g. CrOCl. | Session 4: 2D Semiconductors: Magnetism |
| 52 | Exotic magnetism in 2D Ni-based halides | Picozzi, Silvia; Amoroso, Danila; Barone, Paolo | Exotic magnetism in 2D Ni-based halides | Session 4: 2D Semiconductors: Magnetism |
| 53 | Manipulating the potential landscape of 2D materials through external dielectric screening | Raja, Archana | Using a combination of optical and angle-resolved photoemission spectroscopies with microscopic spatial resolution, we show that the band structure rigidly shifts in response to the change in local dielectric screening [2]. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 54 | Nano-optical cavity imaging and control of interlayer exciton emission in WSe2/MoSe2 heterostructures | May, Molly; Du, Chenfeng; Jiang, Tao; Park, Kyoung-Duck; Xu, Xiaodong; Raschke, Markus; Raschke, Markus | Here, we use a configurable nano-optical cavity based on a plasmonic scanning probe tip to quantify the interlayer exciton lifetime of (39 +/- 8) ps and charge transfer rate of (80 +/- 20) fs at room temperature. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 55 | Exciton valley depolarization in two-dimensional MoSe2 and WSe2 | Yang, Min; Tuan, Dinh Van; Dery, Hanan | Exciton valley depolarization in two-dimensional MoSe2 and WSe2 | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 56 | Deciphering the rich photoluminescence spectrum of monolayer WSe2. | Dery, Hanan | In this talk, I will summarize what we (think we) already understand, identifying the signatures of dark and indirect excitons as well as of dark trions, along with their zone-center and zone-edge phonon replicas. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 57 | Candidates for the origin of many-body spectral features in monolayer WSe2. | Van Tuan, Dinh; Dery, Hanan | In this talk, we show possible explanations for the origin of this optical transition including the interaction of excitons with intervalley plasmons [2,3,4], or magnons induced by resident electrons. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 58 | Saddle-point Excitons and Their Extraordinary Light Absorption in Two-Dimensional beta-phase Group-IV Monochalcogenides | Luo, NanNan; Wang, Chong; Jiang, Zeyu; Xu, Yong; Zou, Xiaolong; Wenhui, Duan | Using first-principles calculations, we show monolayer beta-phase of group-IV monochalcogenides are a new class of 2D materials that possess saddle-points. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 59 | Temperature dependent valley polarization in WS2 heterostructures | Kioseoglou, George; Paradisanos, Ioannis; McCreary, Kathleen; Hanbicki, Aubrey; Mouchliadis, Leonidas; Adinehloo, Davoud; Perebeinos, Vasili; Jonker, Berend; Stratakis, Emmanuel | We propose that intervalley hole scattering in the VB proximity between the K and Γ points of WS 2 is sensitive to the immediate environment, leading to the observed variations. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 60 | Tunable Spontaneous Valley Coherence in Atomically Thin Semiconductors | Sohoni, Mandar; Nalabothula, Muralidhar; Jha, Pankaj; Low, Tony; KUMAR, ANSHUMAN | In this work we study the spontaneous valley coherence generated in a van der Waals heterostructure created by combining a TMDC with other two dimensional (2D) materials. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 61 | Valley-selective optical Stark shift of exciton-polaritons in a monolayer semiconductor | LaMountain, Trevor; Nelson, Jovan; Lenferink, Erik; Murthy, Akshay; Dravid, Vinayak; Stern, Nathaniel | In the reflectance spectra we observe a simultaneous shift of both polariton branches when pump and probe are co-polarized, and no appreciable shift when they are cross-polarized. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 62 | Anisotropic Optical Properties and Vibrational Characteristics of 2D Silicon Telluride Nanoplates | Chen, Jiyang; Bhattarai, Romakanta; Shen, Xiao; Cui, Jingbiao; Hoang, Thang | Here, we report a combined experimental and computational study of the optical properties of individual Si2Te3 nanoplates (NPs). | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 63 | Anomalous photovoltaic effect 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 effect of symmetry on the photovoltaic effect in van der Waals interface. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 64 | Deep-Learning-Based Image Segmentation Integrated with Optical Microscopy for Automatically Searching for Two-Dimensional Materials | Masubuchi, Satoru; Watanabe, Eisuke; Seo, Yuta; Okazaki, Shota; Sasagawa, Takao; Watanabe, Kenji; Taniguchi, Takashi; Machida, Tomoki | Deep-learning algorithms enable precise image recognition based on high-dimensional hierarchical image features. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 65 | Chiral phonon replicas of dark excitonic states in monolayer WSe2 | Liu, Erfu; Van Baren, Jeremiah; Taniguchi, Takashi; Watanabe, Kenji; Chang, Yia-Chung; Lui, Chun Hung | We observe a set of replica luminescent peaks below the dark excitonic states (including excitons and trions) in monolayer WSe 2. | Session 5: 2D Semiconductors: Optical Spectroscopy |
| 66 | Epitaxial growth of stanene and antimonene on noble metal and oxidized metal surfaces | Zhao, Aidi | Epitaxial growth of stanene and antimonene on noble metal and oxidized metal surfaces | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 67 | Effects of short-range order and interfacial interactions on the electronic structure of two-dimensional antimony-arsenic alloys | An, Qi; Fortin-Deschênes, Matthieu; Yu, Guanghua; Moutanabbir, Oussama; Guo, Hong | With this perspective, we propose and conduct a comprehensive first principles investigation on this 2D group-V antimony arsenide (2D As xSb y), in both free-standing form as well as on common substrates of Ge(111), Si(111), bilayer graphene and bilayer hexagonal boron nitride (h-BN). These systematic studies provide property benchmarks for this new class of group-V 2D materials and reveal microscopic origins of the interfacial interactions, orbital hybridization, charge transfer and the resulting electronic structures of the 2D alloy. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 68 | La2Br2Hn: a hydrogenated two-dimensional electride material | Xiao, Chengcheng; Bristowe, Nicholas; Mostofi, Arash | We have calculated the composition phase diagram of LaBr with hydrogen, finding LaBr to be a potential promising candidate material for high-density hydrogen storage, and monolayer La 2HBr 2 to be a potential promising candidate 2D multiferroic material. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 69 | Interfacial-ReS2 facilitated formation of highly ordered ferroelectric polymer nanowires | Wang, Kun; Li, Dawei; Sun, Shuo; Ducharme, Stephen; Hong, Xia | In this work, we report the fabrication and characterization of highly ordered ferroelectric polymer nanowires on an anisotropic van der Waals material, layered 1T ‘-phase ReS 2. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 70 | Quasiparticle band structure 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 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 71 | Single-particle spectral function formulated and calculated by variational Monte Carlo method | Charlebois, Maxime; Imada, Masatoshi | We benchmark against the exact diagonalization (ED) for the one- and two-dimensional Hubbard models of 16 site lattices, which proves high accuracy of the method. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 72 | Defect-enabled high crystallinity in 2D semiconductors and heterostructures | Wang, Yuanxi | I present two 2D material systems where their crystallinities are paradoxically improved by defects during growth. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 73 | Structural and optical properties of bulk and monolayer GeSe : A Quantum Monte Carlo Study | Shin, Hyeondeok; Krogel, Jaron; Kent, Paul; Benali, Anouar; Heinonen, Olle | Density functional theory (DFT) studies show that the monolayer has smaller lattice parameters than the bulk system, with small band gap energy (1~2 eV). | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 74 | Tailoring of interlayer hopping integral at K valley in transition metal dichalcogenides | Hsu, Wei-Ting; Quan, Jiamin; Chen, Peng-Jen; Li, Xiaoqin (Elaine); Lin, Jung-Fu; Shih, Chih-Kang | Here, by measuring the direct optical transitions, we quantitatively determine the interlayer hopping integral of K valley as ~40 meV in Bernal-stacked MoS 2. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 75 | The relationship between activation energy and band gap in a disordered 2D insulator | He, Yanjun; Skinner, Brian | We study how the activation energy for conductivity is related to the band gap in a 2D band insulator that experiences a disorder potential created by charged impurities. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 76 | The temperature dependence of the band structures in mono-layer, few-layer and bulk black phosphorus | Huang, Shenyang; wang, fanjie; Zhang, Guowei; Song, Chaoyu; Lei, Yuchen; Xing, Qiaoxia; Wang, Chong | We found that the temperature dependence of the electronic structure has strong layer and transition-index dependence, which is closely related to the temperature dependent interlayer interaction. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 77 | Effective Hamiltonian for Extrinsic Spin-Orbit Coupling in 2D Materials | Farzaneh, Seyed Mohammad; Rakheja, Shaloo | In this work, we use the theory of invariants to derive the effective Hamiltonian for 2D materials, such as phosphorene and transition metal dichalcogenides, without resorting to any phenomenological prefactor as that in the BR model. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 78 | Metal-dependent interfacial properties in pthallocyanine-MoS2 heterostructures | Stanev, Teodor; Amsterdam, Samuel; Zhou, Qunfei; Darancet, Pierre; Hersam, Mark; Marks, Tobin; Stern, Nathaniel | Here we discuss interfacial charge transfer in metallophthalocyanine (MPc) – MoS 2 heterojunctions. | Session 6: 2D Semiconductors: Structure, Growth, and Electronic Properties |
| 79 | Electron-hole liquid in a van der Waals heterostructure photocell at room temperature | Gabor, Nathaniel; Arp, Trevor; Pleskot, Dennis; Aji, Vivek | In this talk, I present recent results on the gas-to-liquid phase transition of electrons and holes in ultrathin van der Waals heterostructure photocells revealed through multi-parameter dynamic photoresponse microscopy (MPDPM). | Session 7: 2D Semiconductors: Transport and Devices |
| 80 | Intrinsic disorder effects on device performance of few-layer MoS2 field-effect transistors | Tu, Hao-Wei; Shih, Che-Chi; Lin, Chin-Lung; Lai, Jian-Jhong; Jian, Wen-Bin; Hu, Chenming | We present a large variation of disorders in MoS2 flakes exfoliated from the same bulk. | Session 7: 2D Semiconductors: Transport and Devices |
| 81 | Control of valley-polarized exciton currents in 2D heterostructures | Ciarrocchi, Alberto; Unuchek, Dmitrii; Avsar, Ahmet; Sun, Zhe; Watanabe, Kenji; Taniguchi, Takashi; Kis, Andras | Here, we show the generation and transport over mesoscopic distances of valley-polarized excitons in a device based on a type-II TMDC heterostructure. | Session 7: 2D Semiconductors: Transport and Devices |
| 82 | Frequency Stability of MoS2 drum resonators at Room Temperature | Arora, Nishta; Naik, Akshay | We report frequency stability at room temperature on MoS 2 drum resonators. | Session 7: 2D Semiconductors: Transport and Devices |
| 83 | Probing anisotropic transport in atomically thin ReS2 via ferroelectric domain controlled nanowire patterning | Li, Dawei; Sun, 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 7: 2D Semiconductors: Transport and Devices |
| 84 | Electronic transport in two-dimensional MXenes for energy storage | Boussadoune, Nesrine; Nadeau, Olivier; Antonius, Gabriel | In order to assist the design of supercapacitor electrodes based on these materials, we study the electronic conductivity of selected MXenes from first principles, and we aim to understand how their conductivity depends on their chemical composition and surface termination. | Session 7: 2D Semiconductors: Transport and Devices |
| 85 | Anisotropic carrier transport of black phosphorus encapsulated by h-BN | Lee, Myeongjin; Yoo, Won Jong | Here, we report the anisotropic electrical properties of the BP field effect transistor (FET) by pricisely aligning the FET channel along its pre-determined in-plane directions. | Session 7: 2D Semiconductors: Transport and Devices |
| 86 | Characterization of the metal/MoS2 top contact based on first-principles quantum transport calculations | Kim, Tae Hyung; Kim, Yong-Hoon; Bae, Myung Ho | In this work, we extend the analysis by considering four other metal species, Ag, Au, Sc, and Pd. | Session 7: 2D Semiconductors: Transport and Devices |
| 87 | Photo-Induced Anomalous Hall Effect in 2D Transition-Metal Dichalcogenide | Nguyen, Phuong; Tse, Wang Kong | In this work, we develop a theory for this photovoltaic valley-resolved anomalous Hall effect in undoped TMDs. | Session 7: 2D Semiconductors: Transport and Devices |
| 88 | Density-functional prediction of a strong Orbital Hall effect in the monolayer WX2 (X = Te, S) | SAHU, PRATIK; Bhowal, Sayantika; Satpathy, Sashi | In this talk, we evaluate the effect for the 2D-TMDC materials WTe 2 and WS 2 where there is a strong spin-orbit coupling present, both for the non-centrosymmetric (2H) and the centrosymmeteic (1T’) cases. | Session 7: 2D Semiconductors: Transport and Devices |
| 89 | Heterojunctions from Coulomb-Engineered Transition Metal Dichalcogenides | Roesner, Malte; Steinke, Christina; Wehling, Tim | Here we use a combination of the GdW [1] and WFCE [2] approaches to systematically study the environmental-screening effects to monolayers of semiconducting transition metal dichalcogenides on a material-realistic level. | Session 7: 2D Semiconductors: Transport and Devices |
| 90 | Quasi-1D TiS3 Nanoribbons: Mechanical Exfoliation, Thickness-Dependent Raman Spectroscopy and Electronic Properties | Sinitskii, Alexander | The conclusions established in this study for the exfoliated TiS 3 crystals can be extended to a variety of transition metal trichalcogenide materials as well as other quasi-1D crystals. | Session 7: 2D Semiconductors: Transport and Devices |
| 91 | Tuning Electronic Properties of Monolayer Molybdenum Disulfide | Iavarone, Maria; Trainer, Daniel; Zhang, Yuan; Bobba, Fabrizio; Hla, Saw; Wang, Baokai; Samuelson, Noah; Xi, Xiaoxing; Zasadzinski, John; Nieminen, Jouko; Bansil, Arun | We use high resolution low temperature STM/STS to study the local electronic properties of monolayer MoS 2. | Session 7: 2D Semiconductors: Transport and Devices |
| 92 | Landau quantized excitonic absorption and photoluminescence in a monolayer valley semiconductor | Van Baren, Jeremiah; Liu, Erfu; Taniguchi, Takashi; Watanabe, Kenji; Chang, Yia-Chung; Lui, Chun Hung | We observe charge-density-dependent quantum oscillations in the excitonic absorption and luminescence of monolayer WSe 2 under magnetic fields up to B = 17.5 T. Valley-selective quantum oscillations occur for both the exciton and trions (or exciton-polarons) and reveal distinct intravalley and intervalley coupling between excitons and Landau levels (LLs). | Session 8: 2D Semiconductors: opto-magnetic properties |
| 93 | Spin relaxation in InSe probed by time-resolved Kerr rotation | Nelson, Jovan; Stanev, Teodor; LaMountain, Trevor; Chen, Haolin; Stern, Nathaniel | Here, we present measurements of spin relaxation in InSe using time-resolved Kerr rotation in the near infrared spectrum. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 94 | Observation of strong valley magnetic response in monolayer transition metal dichalcogenide alloys of Mo0.5W0.5Se2 and Mo0.5W0.5Se2/WS2 heterostructure | Yu, Ting | Here, we report strong valley magnetic response of trions in Mo 0.5W 0.5Se 2 and Mo 0.5W 0.5Se 2/WS 2 heterostructures investigated by cryogenic magneto-photoluminescence microspectroscopy. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 95 | Revealing the exciton masses and dielectric properties of monolayer semiconductors with high magnetic fields | Crooker, Scott; Goryca, Mateusz; Li, Jing; Stier, Andreas; Taniguchi, Takashi; Watanabe, Kenji; Courtade, Emmanuel; Shree, Shivangi; Robert, Cedric; Urbaszek, Bernhard; Marie, Xavier | Here we report absorption spectroscopy of monolayer MoS 2, MoSe 2, MoTe 2, and WS 2 in very high magnetic fields to 91 T. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 96 | Spectroscopic signatures of few- and single layer MPS3 (M= Mn, Ni, Fe) complexes | Neal, Sabine; Kim, Heung Sik; O’Neal, Kenneth; Haglund, Amanda; Smith, Kevin; Mandrus, David; Bechtel, Hans; Carr, G; Haule, Kristjan; Vanderbilt, David; Musfeldt, Janice | Spectroscopic signatures of few- and single layer MPS3 (M= Mn, Ni, Fe) complexes | Session 8: 2D Semiconductors: opto-magnetic properties |
| 97 | Imaging Spin-Split Impurity States in Monolayer Semiconductors | Zerger, Caleb; Contryman, Alexander; Li, Hong; Layden, Tyler; Zheng, Xiaolin; Manoharan, Hari | Using scanning tunneling microscopy, we investigate the origins of a 2D-DMS state by probing the local density of states in magnetically doped monolayer dichalcogenide semiconductors. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 98 | Spin-orbit coupling, exchange, and magnetism in exciton physics of 2D semiconductors | Wu, Meng; Li, Zhenglu; Cao, Ting; Louie, Steven | With newly developed full-spinor ab initio GW & Bethe-Salpeter equation ( GW-BSE) methods, we investigate the interplay among these interactions in 2D semiconductors. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 99 | Discovery of tunable excitons, giant valley orbital magnetic moment, and unconventional optical selection rules in bilayer graphene | Ju, Long | We employed the photocurrent spectroscopy technique to study AB-stacked bilayer graphene, and observed tunable exciton states with unusual optical selection rules, strong optical resonances and extremely narrow line width. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 100 | Investigation of the magnetic interactions in WSe2/WS2 moiré superlattice | Tang, Yanhao; Li, Lizhong; Li, Tingxin; Xu, Yang; Liu, Song; Barmak, Katayun; Watanabe, Kenji; Taniguchi, Takashi; MacDonald, Allan; Shan, Jie; Mak, Kin Fai | Here, we present optical reflection spectroscopy studies on angle-aligned WSe 2/WS 2 bilayers, which form moiré superlattices because of the difference in lattice constant between the two materials. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 101 | Probing Electronic Structure and Carrier Dynamics in the Ferromagnetic Semiconductor CrSiTe3 | Jnawali, Giriraj; Jackson, Howard; Smith, Leigh; Wilson, Stephen | Here we present transient optical spectroscopy on exfoliated CST nanosheet samples at 300 K as well as at 10 K over an extended photon energy: 0.3 – 1.2 eV. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 102 | First principles studies of valley splitting in monolayer transition metal dichalcogenides on BiFeO3 | Peterson, Elizabeth; Neaton, Jeffrey | Using first principles density functional theory calculations, we predict that the ferromagnetically-ordered surface of Fe-terminated (111)-BiFeO3 substrates can produce valley splittings in WSe2 an order of magnitude larger than previously proposed magnetic substrates. | Session 8: 2D Semiconductors: opto-magnetic properties |
| 103 | Frustrated Magnetism in Mott Insulating V2O3 | Jeschke, Harald | Using a combination of density functional theory calculations and inelastic neutron scattering experiments, we study the magnetic interactions in the chromium-stabilized antiferromagnetic and paramagnetic insulating phases as function of temperature [1]. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 104 | Magnetic Field Induced Phase Transition in Spinel GeNi2O4 | Basu, Tathamay; Zou, Tao; Dun, Z; Dela Cruz, Clarina; Hong, Tao; Cao, Huibo; Zhu, Mengze; Zhou, Haidong; Ke, Xianglin | We will discuss the potential mechanisms regarding such a peculiar magnetic anisotropy in this cubic system. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 105 | Characterization of the crystal field scheme of a new family of geometrically frustrated rare earth spinels. | Reig-i-Plessis, Dalmau; MacDougall, Greg; Aczel, Adam; Cote, Alexandra; van Geldern, Sean | Here we present on a new family of compounds MgRE 2Se 4 (RE = Ho, Tm, Er, and Yb), which form in the spinel structure, were the rare earth atoms are a pyrochlore sublattice. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 106 | Update on the Magnetic and Structural Properties of the Solid Solutions CuAl2(1-x)Ga2xO4 | Bullard, Thomas; Susner, Michael; Taddei, Keith; Brant, Jacilynn; Haugan, Timothy | In this research we examine the solid solution between these two end members, CuAl 2(1-x)Ga 2xO 4. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 107 | Mean field theory for cooperative magnetism in non-Kramers garnets | Tomasello, Bruno; Wawrzynczak, Rafal; Nilsen, Göran; Fennell, Tom; Ziman, Tim | This talk presents our current theoretical understanding of the non-Kramers garnet Tb 3Ga 5O 12, benefitting from state of the art neutron scattering experiments for the crystal-field and magnetic structure – PRB, 100,094442(2019). | Session 9: 3D Frustrated Magnets: Other Geometries |
| 108 | Absence of long-range magnetic ordering in the S=1/2 frustrated system Ca3Cu2GeV2O12 | Wiebe, Christopher; Lussier, Joey; Richtik, Brooke; Mauws, Cole; Lynn, Jeffrey | Using both neutron and X-ray diffraction along with heat capacity and magnetometry, the work presented here shows that Ca 3Cu 2GeV 2O 12 has potential as a new spin liquid candidate. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 109 | Magnetic order and single-ion anisotropy in Tb3Ga5O12 rare-earth garnet. | Wawrzynczak, Rafal; Tomasello, Bruno; Manuel, Pascal; Khalyavin, Dmitry; Le, Duc; Guidi, Tatiana; Cervellino, Antonio; Ziman, Tim; Boehm, Martin; Nilsen, Göran; Fennell, Tom | Magnetic order and single-ion anisotropy in Tb3Ga5O12 rare-earth garnet. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 110 | Field dependence of magnetic order in frustrated diamond-like antiferromagnet LiYbO2 | Bordelon, Mitchell; Posthuma, Lorenzo; Kenney, Eric; Butch, Nicholas; Brown, Craig; Banerjee, Arnab; Graf, Michael; Wilson, Stephen | Here we propose a new materials system where spiral spin liquids may potentially be observed based upon a tetragonally-elongated diamond lattice. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 111 | Terahertz spectroscopy on breathing pyrochlore LiGaCr4S8 | Li, YUFEI; Jasper, Evan; Pokharel, Ganesh; Christianson, Andrew; Mandrus, David; Valdes Aguilar, Rolando | We performed THz transmission spectroscopy measurements in this temperature range on a polycrystal sample. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 112 | Single Crystal Growth and Magnetic-Thermal Characterization of a Rare-Earth Based Breathing Pyrochlore Family | Bag, Rabindranath; Yadav, Lalit; Shi, Zhenzhong; Dissanayake, Sachith; Graf, David; Choi, Eun; Lang, Franz; Mejia, Catalina; Green, Elizabeth; Blundell, Stephen; Haravifard, Sara | In this talk I will present the results of our single crystal growth and characterization efforts. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 113 | Field Dependent Neutron Scattering Studies of Breathing Pyrochlore Ba3Yb2Zn5O11 | Dissanayake, Sachith; Steinhardt, William; Shi, Zhenzhong; Kuhn, Stephen; Rau, Jeffrey; Butch, Nicholas; Frontzek, Matthias; Podlesnyak, Andrey; Qiu, Yiming; Chen, Wangchun; Graf, David; Hong, Tao; Marjerrison, Casey; Gingras, Michel J; Haravifard, Sara | In this talk we will present single-crystal field-dependent unpolarized and polarized inelastic neutron scattering measurements on Yb-based breathing pyrochlore system, as well as a theoretical model that can effectively describe some of our experimental findings. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 114 | Neutron Scattering Studies of Rare-Earth Based Breathing Pyrochlore System. | Yadav, Lalit; Bag, Rabindranath; Dissanayake, Sachith; Shi, Zhenzhong; Xu, Guangyong; Wu, Hui; Brown, Craig; Butch, Nicholas; Lang, Franz; Blundell, Stephen; Haravifard, Sara | In this talk, we are going to present our latest experimental results. | Session 9: 3D Frustrated Magnets: Other Geometries |
| 115 | Electronic structure and ferroelectricity of multiferroic Lu0.5Sc0.5FeO3 | Kim, Jeong Kyu; Kim, Bongjae; Kim, Donghwan; Kim, Kyoo; Kim, Younghak; Wang, Yazhong; Cheong, Sang-Wook; Park, Jae-Hoon; Ko, Kyung-Tae | We investigated the electronic structure of a multiferroic Lu 0.5Sc 0.5FeO 3 single crystal using x-ray absoprtion spectroscopy, cluster model calculation, and ab initio analysis. | Session 10: 5d/4d Transition Metal Systems |
| 116 | Competing magnetic orders and anisotropic transport in quantum critical Sr3Ru2O7 | Putatunda, Aditya; Qin, Guanhua; Ren, Wei; Singh, David | We investigated Sr 3Ru 2O 7, the classic example of a quantum critical metal known to show a metamagnetic quantum phase transition as well as electronic nematicity, through first-principles calculations. | Session 10: 5d/4d Transition Metal Systems |
| 117 | Dynamical simulation of spin-orbit insulator and application to bilayer iridate | Suwa, Hidemaro; Chern, Gia-Wei; Barros, Kipton; Batista, Cristian | We have developed a new numerical approach that enables large-scale numerical simulations (on finite lattices of more than 10,000 sites) of dynamical correlation functions at finite temperatures in a broad range of U/t values. | Session 10: 5d/4d Transition Metal Systems |
| 118 | Infrared Spectroscopic Study on Doping Evolution of the Electronic Response of Sr3(Ir1-xRux)2O7 | Ahn, Gihyeon; Schmehr, Julian; Wilson, Stephen; Moon, Soonjae | We investigate the electronic response of the spin-orbit-coupled Sr 3(Ir 1-xRu x) 2O 7 system over a wide doping range by using infrared spectroscopy. | Session 10: 5d/4d Transition Metal Systems |
| 119 | Temperautre dependence of the low-energy electronic structure of Ca3Ru2O7 | Markovic, Igor; Watson, Matthew; Clark, Oliver; Mazzola, Federico; Abarca Morales, Edgar; Sokolov, Dmitry; Mackenzie, Andrew P.; King, Phil | We use angular-resolved photoemission spectroscopy (ARPES) and ab initio calculations to study the low-energy electronic band structure of a bilayer ruthenate system, Ca 3Ru 2O 7, across a wide temperature range. | Session 10: 5d/4d Transition Metal Systems |
| 120 | Hydrodynamic electron flow in PdCoO2: in-plane microwave spectroscopy | Day, James; Baker, Graham; Khim, Seunghyun; Mackenzie, Andrew; Bonn, Douglas | Here we report results of microwave spectroscopy measurements of PdCoO 2 aimed at testing these predictions. | Session 10: 5d/4d Transition Metal Systems |
| 121 | Hydrodynamic electron flow in PdCoO2: out-of-plane microwave spectroscopy | Baker, Graham; Day, James; Khim, Seunghyun; Mackenzie, Andrew; Bonn, Douglas | Here we report results of microwave spectroscopy measurements of PdCoO 2 aimed at testing these predictions. | Session 10: 5d/4d Transition Metal Systems |
| 122 | Suppression of ferromagnetic spin correlation in the filled skutterudite superconductor SrOs4As12 revealed by 75As NQR-NMR | Furukawa, Yuji; Ding, Qing Ping; Nishine, K; Hayashi, Jun-ichi; Kawamura, Yukihiro; Sekine, Chihiro | From the temperature dependence of Knight shift K and nuclear spin lattice relaxation time T 1, we found that no obvious ferromagnetic spin correlations in SrOs 4As 12. | Session 10: 5d/4d Transition Metal Systems |
| 123 | First Principles Studies of Fe-intercalated $\mathrm{NbS_2}$ | Weber, Sophie; Neaton, Jeffrey | To shed light on these findings, we examine the ground state structure and magnetic properties of $\mathrm{Fe_{1/3}NbS_2}$ using density functional theory calculations. | Session 10: 5d/4d Transition Metal Systems |
| 124 | Theory of magneto-elastoresistance and application to WTe2: exploring electronic structure and extremely large magnetoresistance under strain | Orth, Peter; Jo, Na Hyun; Wang, Lin-Lin; Bud’ko, Sergey; Canfield, Paul | We apply this powerful approach to study the combined effect of strain and magnetic fields on the semi-metallic transition metal dichalcogenide WTe 2, and discover a large and temperature non-monotonic elastoresistance (ER) that can be tuned by magnetic field. | Session 10: 5d/4d Transition Metal Systems |
| 125 | Photoelectrical imaging and coherent spin-state readout of single nitrogen-vacancy centers in diamond | Jelezko, Fedor | Photoelectrical imaging and coherent spin-state readout of single nitrogen-vacancy centers in diamond | Session 10: 5d/4d Transition Metal Systems |
| 126 | Nonequilibrium Orbital Transitions via Applied Electrical Current in Calcium Ruthenate | Hu, Bing; Zhao, Hengdi; Ye, Feng; Hoffmann, Christina; Kimchi, Itamar; Cao, Gang | Studying the spin-orbit-coupled antiferromagnet Ca 2RuO 4, and its derivative with 3% Mn doping to alleviate the violent first-order transition for more robust measurements, we find that a small applied electrical current couples to the lattice by significantly reducing its orthorhombicity and octahedral rotations, concurrently diminishing the 125K antiferromagnetic transition and inducing a new orbital order below 80K. | Session 10: 5d/4d Transition Metal Systems |
| 127 | Quantum liquid from strange frustration in the trimer magnet Ba4Ir3O10 | Zheng, Hao; Zhao, Hengdi; Ni, Yifei; Pocs, Christopher; Zhang, Yu; Ye, Feng; Hoffmann, Christina; Wang, Xiaoping; Lee, Minhyea; Hermele, Michael; Kimchi, Itamar; Cao, Gang | We present the experimental observation of a new kind of frustrated quantum liquid arising in an unlikely place: the magnetic insulator Ba 4Ir 3O 10 where Ir 3O 12 trimers form an unfrustrated square lattice. | Session 10: 5d/4d Transition Metal Systems |
| 128 | Tuning magnetic properties of a Weyl semimetal with low current density | Wang, Qiuyuan; Zeng, Yi; Yuan, Kai; Cheng, XIng; Ye, Yu | In a perfect quantum anomalous Hall state, theoretical works have predicted that Co 3Sn 2S 2 has a larger domain-wall moving velocity and a smaller field threshold to drive domain-wall motion than conventional metals. | Session 11: Antiferromagnetic Kagome metals |
| 129 | Multipole control of large electric and magnetic responses in Weyl antiferromagnets | Nakatsuji, Satoru | Here we present novel functionality found in chiral antiferromagnets with vanishingly small magnetization, namely, topological Weyl magnets that can be easily controlled by magnetic field, produce large responses, and thus could be useful for applications. | Session 11: Antiferromagnetic Kagome metals |
| 130 | Magnetic structure of Weyl semi-metal candidate Mn3Sn | Chen, Youzhe; Gaudet, Jonathan; Marcus, Guy; Dasgupta, Sayak; Ikhlas, Muhammad; Chen, Taishi; Tomita, Takahiro; Lin, Jiao; Chen, Wangchun; Zhao, Yang; Stone, Matthew; Nakatsuji, Satoru; Tchernyshyov, Oleg; Broholm, Collin | In this talk, I will present our neutron diffraction results at various temperatures and magnetic fields to understand the magnetic structure of Mn 3Sn in different magnetic phases. | Session 11: Antiferromagnetic Kagome metals |
| 131 | Magnetic Phase Diagram of Non-Collinear Antiferromagnetic Weyl Metal Mn3+xSn1-x | Ikhlas, Muhammad; Tomita, Takahiro; Nakatsuji, Satoru | Here we present our study on the compositional dependence of Mn 3-xSn 1-x and discuss the systematic evolution of the three magnetic phases in Mn 3Sn based on transport and magnetic properties. | Session 11: Antiferromagnetic Kagome metals |
| 132 | Observation of zero bias anomaly in noncolinear antiferromagnet/heavy metal heterostructures | MUKHERJEE, JOYNARAYAN; Raman, Karthik | We observe a strong zero bias conductance peak (ZBCP), only in the Mn 3Pt/Ta structure, below 10 K with the peak amplitude increasing with cool down and saturating at 4 K, with a magnitude of 4 times the conductance in the flat regime at high bias. | Session 11: Antiferromagnetic Kagome metals |
| 133 | A new stress dilatometer, and measurement of the thermal expansion under uniaxial stress of Mn3Sn | Shirer, Kent; Ikhlas, Muhammad; Yang, Po-Ya; Mackenzie, Andrew; Hicks, Clifford; Nakatsuji, Satoru | We present new a new device for measuring the thermal expansion of materials under tunable uniaxial stress. | Session 11: Antiferromagnetic Kagome metals |
| 134 | Magnetic and topological properties of Kagome metal YMn6Sn6 | Ghimire, Nirmal; Poudel, Lekhanath; Dally, Rebecca; Thapa Magar, Nishchal; Bishop, Nicholas; McGuire, Michael; Jiang, J; Mazin, Igor; Mitchell, John; Lynn, Jeffrey | Here we present our recent findings of the complex nature of the magnetism and topological features in the electronic structure of a ternary kagome magnet, YMn 6Sn 6. | Session 11: Antiferromagnetic Kagome metals |
| 135 | Neutron diffraction results on the in-field magnetic structure of YMn6Sn6 | Dally, Rebecca; Poudel, Lekhanath; Thapa Magar, Nishchal; Bleuel, Markus; Jiang, J; McGuire, Michael; Mitchell, John; Lynn, Jeffrey; Ghimire, Nirmal | We will focus on neutron diffraction data that track the evolution of these two wavevectors as a function of magnetic field, which clearly elucidates the nature of the multiple field-induced transitions seen in AC susceptibility. | Session 11: Antiferromagnetic Kagome metals |
| 136 | Transport evidence of Chern gapped Dirac fermions in the kagome magnet TbMn6Sn6 | Xu, Xitong; Ma, Wenlong; Zhou, Huibin; Jia, Shuang | Here we report combined electric and thermal transport study of TbMn6Sn6. | Session 11: Antiferromagnetic Kagome metals |
| 137 | Molecular epitaxy growth of antiferromagnetic Kagome metal FeSn | Inoue, Hisashi; Han, Minyong; Ye, Linda; Suzuki, Takehito; Checkelsky, Joseph | Using optimized growth schemes, and electrical and magnetic torque measurements, we observed that the thin films show residual resistivity ratio between 300 K and 2 K up to 24, and support an antiferromagnetic ordering temperature 353 K comparable to the bulk one. | Session 11: Antiferromagnetic Kagome metals |
| 138 | Magnetic Imaging of Antiferromagnetic Domain Walls in Magnetic Topological Materials | Sass, Paul; Ge, Wenbo; Wu, Weida; Yan, Jiaqiang; Obeysekera, Dimuthu; Yang, Junjie | Here, we report the magnetic imaging of domains and DWs in several uniaxial AFMs, the topological insulator MnBi 2Te 4 family 4 and the topological semimetal EuMnBi 2 5, using cryogenic magnetic force microscopy (MFM) 6. | Session 11: Antiferromagnetic Kagome metals |
| 139 | Topological surfaces states of MnBi2Te4 at finite temperatures and at domain walls | Garrity, Kevin; Chowdhury, Sugata; Tavazza, Francesca | MnBi 2Te 4 has recently been the subject of intensive study, due to the prediction of axion insulator, Weyl semimetal, and quantum anomalous Hall insulator phases, depending on the structure and magnetic ordering. | Session 11: Antiferromagnetic Kagome metals |
| 140 | Mobius Insulator and Higher-Order Topology in MnBi2nTe3n+1 | Zhang, Ruixing; Wu, Fengcheng | We propose MnBi 2nTe 3n+1 as a magnetically tunable platform for realizing various symmetry-protected higher-order topology. | Session 11: Antiferromagnetic Kagome metals |
| 141 | Non-magnetic Origin of Spin Hall Magnetoresistance in Pt films and Epitaxial NiO/Pt bilayers | Churikova, Alexandra; Bono, David; Neltner, Brian; Scipioni, Larry; Shepard, Adam; Wittmann, Angela; Buettner, Felix; Newhouse-Illige, Ty; Greer, James; Beach, Geoffrey | We suggest that more sophisticated techniques that directly probe the magnetic order are required to infer information about the AF magnetic state in such systems. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 142 | Anisotropic Magnetoresistance and Nontrivial Spin Magnetoresistance in Pt/α-Fe2O3 Bilayers | Yu, Sisheng; Cheng, Yang; Ahmed, Adam; Zhu, Menglin; Hwang, Jinwoo; Yang, Fengyuan | In this work, we observed anomalous Hall effect and anisotropic magnetoresistance in angular dependent magnetoresistance (ADMR) measurements in Pt on antiferromagnetic (AF) α-Fe2O3(0001) epitaxial thin films at 10 K, which provide evidence for the MPE[1]. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 143 | Magnetic anisotropy in a single crystal antiferromagnetic thin film | Siddiqui, Saima; pearson, john; Hoffmann, Axel | In this work, we deposit α-Fe 2O 3 (200 nm)/Pt (6 nm) on (11-20) Al 2O 3. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 144 | Néel vector switching in enhanced-TN magnetoelectric thin films | Mahmood, Ather; Echtenkamp, Will; Wang, Junlei; Binek, Christian | Néel vector switching in enhanced-TN magnetoelectric thin films | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 145 | Voltage Controlled Anisotropy in Boron-doped Cr2O3 thin films | Echtenkamp, Will; Mahmood, Ather; Binek, Christian | Voltage Controlled Anisotropy in Boron-doped Cr2O3 thin films | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 146 | Antiferromagnetic Domain Dynamics in Nickelate Heteorstructures | Lee, Sangjae; Jiang, Juan; Fabbris, Gilberto; Mazzoli, Claudio; Disa, Ankit; Dean, Mark; Walker, Frederick; Ahn, Charles | We investigate how dimensional confinement leads to phase fluctuations in atomically layered (NdNiO 3) m/(NdAlO 3) n heterostructures through x-ray photon correlation spectroscopy (XPCS). | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 147 | Spin transport in antiferromagnetic insulators: progress and challenges | Hou, Dazhi; Qiu, Zhiyong; Barker, Joseph; Yamamoto, Kei; Gomonay, Olena; Saitoh, Eiji | In this talk I would like to introduce our recent progress of spin transport in antiferromagnetic insulators, e.g., the observations of temperature dependence of spin transmission, and spin current switching[2,3]. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 148 | Spin Transport in Multiferroic BiFeO3 thin films | Zhang, Hongrui; Huang, Xiaoxi; Huang, Yen-Lin; Ramesh, Ramamoorthy | We study spin-current transmission in La-doped BiFeO 3 (LBFO) thin films by using a trilayer device that sandwiches a LBFO thin film between a magnetic CoFe and a strong spin orbit coupling SrRuO 3 layer. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 149 | Unleashing antiferromagnetic fluctuations for charge and spin responses of pseudo-spin-half square-lattice | Hao, Lin; Yang, Junyi; Zhang, Han; Meyers, Derek; Suwa, Hidemaro; Wang, Zhentao; Dean, Mark; Batista, Cristian; Liu, Jian | Here we will present a series of exciting findings in pseudo-spin-half square-lattice systems, which are implemented as artificial layered iridates [(SrIrO 3) 1/(SrTiO 3) m] to engage with a staggered magnetic field effect (STMF) due to strong spin-orbit interaction. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 150 | Intrinsic Exchange Bias in Epitaxial CoFe2O4 thin film | Yang, Detian; Xu, Xiaoshan; Yun, Yu | To ascertain the mechanism of IEB, we grew CoFe2O4 thin films epitaxially on sapphire (0001) substrates by pulsed laser deposition and studied its magnetometry by superconducting quantum interference device. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 151 | Fabrication of GeNi2O4, GeCu2O4, and MgCr2O4 Epitaxial Thin Films | Wen, Fangdi; Vasiukov, Denis; Kareev, Mikhail; Liu, Xiaoran; Wu, Liang; Shafer, Padraic; Arenholtz, Elke; Chakhalian, Jak | Here we report on the first growth of the (001)-oriented GeNi 2O 4, (001)-oriented GeCu 2O 4 and (111)-oriented MgCr 2O 4. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 152 | Designing complex exchange interaction pathways in spinel films using entropy stabilization | Ward, Thomas; Mazza, Alessandro; Musico, Brianna; Skoropata, Elizabeth; Sharma, Yogesh; Zhang, Wenrui | We will describe how cation selection can be used to modify the type and strength of exchange interactions present in the crystal lattice. | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 153 | Tunable electronic and magnetic properties in Eu1-xLaxTiO3 (0< x <1) | Shin, Hyungki; Davidson, Bruce; Li, Fengmiao; Liu, Chong; Sutarto, Ronny; Zou, Ke | We explore the magnetic transitions and electronic structures of strained Eu 1-xLa xTiO 3 (0<x<1) grown by oxide molecular beam epitaxy (MBE). | Session 12: Antiferromagnetic Oxide Thin Films for Spintronics |
| 154 | Areca Sheath: A Bio-Degradable Alternative for Synthetic Materials in the Food Industry | Mohanty, Debapriya Pinaki; Viswanathan, Koushik; Udupa, Anirudh; Chandra, Anil; Chandrasekar, Srinivasan | In this study, we report on the results of an investigation of their formability. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 155 | Polycarbonate Mold Copying Technique to Fabricate Microengineered Devices for Biophysical Studies | Sonmez, Utku; LeDuc, Philip | Here, we report a novel microfabrication technique that we have developed for benchtop fabrication of microengineered devices outside the cleanroom so that they can be cheaply fabricated with high throughput. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 156 | The Design and Modeling of Adsorption Based Filters and the Bioremediation of Heavy Metal Contaminated Water | McCarthy, Chris | I will discuss kinetic models of adsorption, as well as our mathematical models of such filters. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 157 | Reciprocal Control of Hierarchical DNA Origami-Nanoparticle Assemblies | Johnson, Joshua; Dehankar, Abhilasha; Winter, Jessica; Castro, Carlos | We present an actuation scheme utilizing NPs as control elements enabling rapid and reversible thermal actuation of DNA origami and higher order assemblies. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 158 | Fiber fluorescence photo thermometry during magnetic heating reveals directional alignment of suspended nanoparticles | Munshi, Rahul; He, Muye; Rubio-Castellanos, Idoia; Sethi, Komal; Liu, Junting; Pralle, Arnd | We developed highly sensitive camera-based fiber fluorescence photometry to measure temperature changes of magnetically heated nanoparticles. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 159 | Landscapes, nonlinearity, and optimality of ion transport in sub-nanoscale pores | Sahu, Subin; Elenewski, Justin; Rohmann, Christoph; Zwolak, Michael | We demonstrate how this works in a synthetic selectivity filter and discuss how to probe this system, which will help to experimentally quantify optimal transport conditions and will give the foundation for a robust understanding of more complex biological pores. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 160 | Potentiometric Detection of Single Protein Molecules in Solution by Nanoimpact Method | Pandey, Popular; He, Jin | In this presentation, I will demonstrate a facile potentiometric method of detecting protein at the single-molecule level in solution based on the nanoimpact events of proteins at the nanoelectrode, which is further supported by molecular dynamics (MD) simulation. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 161 | Drops: A bio-inspired tool to structure materials | Amstad, Esther | Inspired by nature, we use emulsion drops as building blocks of macroscopic granular hydrogels with well-defined micrometer-scale structures and locally varying compositions. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 162 | On the interaction of molecular rotors with lipid nanodroplets | Ziolek, Robert; Cornell, Bethan; Smith, Paul; Steinmark, I. Emilie; Suhling, Klaus; Lorenz, Christian | In this presentation, I will present the results of several large-scale classical molecular dynamics simulations in which we investigate the molecular scale interactions of a molecular rotor, BODIPY-C12, with lipid droplets. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 163 | Design of bio-inspired surface topographies via polymer bilayer wrinkling superposition | Pellegrino, Luca; Khodaparast, Sepideh; Cabral, Joao | Here, we investigate the formation of analogous 2D wrinkling patterns in artificial soft materials, built as a superposition of single frequency features. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 164 | Near-IR Absorbing Quantum Dots Designed to Kill Multidrug-Resistant Pathogens | Levy, Max; Bertram, John; Eller, Kristen; ding, yuchen; Chatterjee, Anushree; Nagpal, Prashant | We show that low doses of QDs can kill pathogens without harming human cells. | Session 13: Biomaterials: Nano and Bioinspired materials |
| 165 | The avian eggshell: evolution and engineering of a tough, lightweight biological material | Stoddard, Mary; Deng, Zhifei; Jia, Zi’an; Li, Ling; Weaver, James | Here, we explore these questions through the lenses of evolutionary biology, biophysics and mechanical engineering, which together provide an integrative picture of the form and function of avian eggs. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 166 | Misorientation and enhanced hardness in tooth enamel | Stifler, Cayla; Sun, Chang-Yu; Beniash, Elia; Gilbert, Pupa | We used PIC (polarization-dependent imaging contrast) 3,4 mapping at the calcium L-edge 5 to reveal the crystal orientations within rods in mammalian enamel and in bundles in fish enameloid. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 167 | Crystallographic Parameters Of Rod And Interrod Enamel Crystallites Differ Systematically | Free, Robert; DeRocher, Karen; Stock, Stuart; Joester, Derk | Our objective was to test the hypothesis that crystallographic features of two microstructural features of ename, rod and interod enamel, differ as a consquence of their developmental origin. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 168 | Characterization of a Novel Antimicrobial Agent for Endodontic Applications | Zhu, Aris; Wolberg, Jeffrey; Koosha, Farzad; Etwaru, Karena; Rafailovich, Miriam | This study characterizes the antimicrobial properties, cytotoxicity, and differentiation potential of CASA for dental pulp stem cells (DPSCs). | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 169 | Evolutionary patterns in skeletal biomineralization | Porter, Susannah; Moore, John; Riedman, Leigh Anne | We have identified >80 acquisitions of mineralized skeletons in eukaryotes along with their time of first appearance and their mineralogy, and have found several interesting patterns. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 170 | Biomineralization by particle attachment in early animals | Gilbert, Pupa; Porter, Susannah; Sun, Chang-Yu; Xiao, Shuhai; Gibson, Brandt; Shenkar, Noa; Knoll, Andrew | The convergent evolution of biomineral CPA may have been dictated by the same thermodynamics and kinetics as we observe today. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 171 | Applications of molecular taphonomy to the invertebrate fossil record | Myers, Corinne; Bergmann, Kristin; Gilbert, Pupa | Future work on the utility of hyperspectral imaging, the geography of preservation, and complementary analyses (e.g., Raman spectroscopy), will provide additional clues into the molecular and structural preservation of biominerals, as well as their evolution through geologic time. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 172 | Building with melanin: Low complexity Glycera jaw protein is master of multitasking | Waite, J Herbert | Building with melanin: Low complexity Glycera jaw protein is master of multitasking | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 173 | Memory and learning in biomolecular soft materials | Collier, Charles; Najem, Joseph; Williams, Stan; Taylor, Graham; Schuman, Catherine; Belianinov, Alex; Doughty, Benjamin; Weiss, Ryan; Hasan, Md Sakib; Rose, Garrett; Sarles, Stephen | We are integrating lipid and polymer bilayer membranes with micro- and nanofabrication to develop fundamentally new types of neuromorphic elements that have the composition (biomolecules), structure (biomembranes), and switching mechanism (voltage-sensitive ion channels) of real biological synapses, and operate at lower power than the current state-of-the-art. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 174 | Formation temperature of biomaterials through geologic time | Bergmann, Kristin; Goldberg, Sam; Anderson, Noah; Jost, Adam; Gilbert, Pupa; Myers, Corinne | Formation temperature of biomaterials through geologic time | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 175 | Nano-optical characterization of photosynthetic bacteria-2D material coupled system | Ambardar, Sharad; Frey, Zachary; Voronine, Dmitri | We use conventional far-field (FF) photoluminescence (PL) and near-field (NF) tip-enhanced photoluminescence (TEPL) to investigate the bio-sensing applications of TMD materials by depositing photosynthetic cyanobacteria on MoS 2-WS 2 heterostructure grown on SiO 2/Si substrate. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 176 | African Elephant Sensing Capabilities through Skin and Hair | Schulz, Andrew; Boyle, Colin; Higgins, Claire; Hu, David | In this study, we dissect an African elephant trunk and perform histology and measurement of the mechanical properties of the skin. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 177 | The role of residual stresses in biomineral morphogenesis revealed by 3D dark-field x-ray microscopy | Schöppler, Vanessa; Zlotnikov, Igor | In this work, we employed the recently developed technique—dark-field x-ray microscopy—to study the relationship between residual stresses and crystallographic properties of biogenic calcite in the prismatic ultrastructure in the bivalves Pinna nobilis and Pinctada nigra in 3D. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 178 | Effect of Sea Water pH on the Maturation of Marine Mussel Plaques | Bernstein, Justin; Filippidi, Emmanouela; Waite, J Herbert; Valentine, Megan | Here, we examine the effects of seawater pH on the time evolution of the internal microstructures in Mytilus californianus plaques. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 179 | Mechanics and Adhesive Performance of Mussels on Roughness- and Geometry- controlled 3D printed Substrates | Kwon, Younghoon; Bernstein, Justin; Valentine, Megan; Cohen, Noy | Using 3D printing, sandblasting, and laser texturing we created substrates with differing surface treatments and introduced these to mussels, which in turn adhered to the engineered surfaces via plaque-thread byssal structures. | Session 14: Biomaterials: Paleo and Modern Structure and Function in Animals |
| 180 | Filament Nucleation Tunes Mechanical Memory in Active Polymer Networks | Yadav, Vikrant; Banerjee, Deb; Tabatabai, Alan; Kovar, David; Kim, Taeyoon; Banerjee, Shiladitya; Murrell, Michael | We find that nucleation of F-actin mediates the accumulation and dissipation of polymerization-induced F-actin bending energy. | Session 15: Biomaterials: Tissue-Scale Physics |
| 181 | Bioinspired materials with self-adaptable mechanical behaviors | Orrego, Santiago; Chen, Zhezhi; Krekora, Urszula; Hou, Decheng; Jeon, Seung-Yeol; Pittman, Matthew; Montoya, Carolina; Chen, Yun; Kang, Sung | To overcome the issue, we have investigated synthetic materials inspired by bone that trigger mineral syntheses from ionic solutions on scaffolds upon mechanical loadings so that they can self-adapt to mechanical loadings. | Session 15: Biomaterials: Tissue-Scale Physics |
| 182 | The continuum of allosteric behavior in mechanical networks | Rocks, Jason; Liu, Andrea; Katifori, Eleni | We apply this analysis to a collection of proteins, allowing us to identify potential sets of residues that are important for facilitating allosteric communication between different binding sites. | Session 15: Biomaterials: Tissue-Scale Physics |
| 183 | A microfluidic model of periarterial spaces in the glymphatic system | Quirk, Keelin; Nordstrom, Kerstin; Kelley, Douglas | We have designed microfluidic devices to serve as two-dimensional models of periarterial spaces. | Session 15: Biomaterials: Tissue-Scale Physics |
| 184 | Ultrafast Finger Snap is Mediated by a Frictional Skin Latch | Acharya, Raghav; Challita, Elio; Bhamla, Saad | We find that the mechanics of the snap are strongly mediated by human skin friction, which acts as a latch to generate rapid motion. | Session 15: Biomaterials: Tissue-Scale Physics |
| 185 | Unveiling Interfacial Properties of Surfactant Assemblies Mimicking Healthy and Diseased States in Lung Membranes | Porras-Gomez, Marilyn; Leal, Cecilia | We performed structural and mechanical characterization by GISAXS, AFM and Fast Force Mapping on lipid-based mimicking pulmonary membranes in healthy and diseased states. | Session 15: Biomaterials: Tissue-Scale Physics |
| 186 | Hybrid active matter: particles and cellular aggregates | Brochard-Wyart, Francoise | We investigate the collective migration of cell on adhesive substrates, using 3D cellular aggregates as a model system. | Session 15: Biomaterials: Tissue-Scale Physics |
| 187 | The role of heterogeneous environments and docetaxel gradients in the emergence of polyploid, mesenchymal and resistant prostate cancer cells. | Austin, Robert | In this work, we use a micro-fabricated “evolution accelerator” environment to create a complex heterogeneous yet controllable in-vitro environment with a spatially-varying drug concentration. | Session 15: Biomaterials: Tissue-Scale Physics |
| 188 | Predicting Pericellular Matrix Structure from Simple Models of Hyaluronan Secretion | Scrimgeour, Jan | I present a simple kinetic model that allows an examination of the secretion process. | Session 15: Biomaterials: Tissue-Scale Physics |
| 189 | Electrical detection of Hachimoji nucleobases via a nanopore device incorporated in a graphene/h-BN heterostructure | Sivaraman, Ganesh; de Souza, Fabio; Fyta, Maria; Scheicher, Ralph; Scopel, Wanderla; Amorim, Rodrigo | Hence in this talk, we propose a computational study based on density functional theory and non-equilibrium Green’s function formalism, to unravel the electrical read-out of synthetic and natural nucleobases. | Session 15: Biomaterials: Tissue-Scale Physics |
| 190 | Modeling the rheology of dense biological tissues | Huang, Junxiang; Bi, Dapeng | In this work, we use a minimal vertex-based model to investigate the rheology of confluent epithelial tissues. | Session 15: Biomaterials: Tissue-Scale Physics |
| 191 | Preparing for exascale: additive manufacturing process modeling at the fidelity of the microstructure | Belak, James | Here, we present an overview of the motifs of computational materials science, from the “particles” using by molecular dynamics to the “grids” using by phase-field models and the various solution algorithms such as FFTs. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 192 | Enabling First Principles Multiscale-Multiphysics Simulations of Complex Thermo-Fluid Systems Through Exascale Computing | Oefelein, Joseph; Schau, Kyle; Sankaran, Ramanan | This presentation will highlight the inherent challenges associated with porting complex multiphysics solvers to these architectures and the approach taken to achieve optimal performance using the RAPTOR code framework developed by Oefelein et al. as an example application. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 193 | Generating a Comprehensive Map of Cancer Morphology in Whole Slide Tissue Specimens | Saltz, Joel; Gupta, Raj; Samaras, Dimitris; Hou, Le; Le, Han; Abousamra, Shahira; Batiste, Rebecca; Zhao, Tianhao; Zhang, Jingwei; Chen, Chao; Kurc, Tahsin | Advanced imaging technologies can capture extremely high-resolution images of tissue specimens, and quantitative analyses of cancer morphology using these images have shown value in a variety of correlative and prognostic studies. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 194 | Operator Dynamics in Quantum Circuits with Subsystem Symmetry | Iaconis, Jason; Vijay, Sagar; Nandkishore, Rahul | I will discuss approaches we may take to simulate such quantum dynamics numerically in higher dimensional systems. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 195 | Radiation-matter interaction in graphene molecules: implementation on Geant 4 and computational simulations | Vidal, Carlos; Prias, John; Ariza, Hernando | A method for computational reconstruction of UV-Vis spectra was proposed. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 196 | ExaTN – A Scalable Exascale Math Library for Hierarchical Tensor Network Representations and Simulations in Quantum Many-Body Theory and Beyond | Liakh, Dmitry; Dumitrescu, Eugen; Alvarez, Gonzalo; Mintz, Tiffany; McCaskey, Alexander | To address this need, we develop ExaTN: A scalable math library for processing hierarchical tensor representations. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 197 | Porting ITensor to Julia | Fishman, Matthew; Hyatt, Katharine; Stoudenmire, Miles | In this talk, we present ITensors.jl, a ground-up rewrite of the C++ ITensor library in Julia. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 198 | Breaking the entanglement barrier: Tensor network simulation of quantum transport | Zwolak, Michael; Rams, Marek | Here, we show that for quantum transport – one of the most important cases of this failure – the fundamental issue is the canonical basis in which the scenario is cast: When particles flow through an interface, they scatter, generating a "bit" of entanglement between spatial regions with each event. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 199 | Accelerate Science on Perlmutter with NERSC | Yang, Charlene; Deslippe, Jack | This talk will give an overview of its architectural details and discuss what Perlmutter can offer to the scientific community especially to Material Science and Chemistry. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 200 | Central Moment Lattice Boltzmann Method with Fokker-Planck Guided Collision for Non-Equilibrium Flows | Schupbach, William; Premnath, Kannan; Hajabdollahi, Farzaneh | We propose a central moment LBM from a different perspective, where its collision operator is constructed by matching the changes in different discrete central moments under collision to the changes in the corresponding continuous central moments as given by the Fokker-Planck (FP) collision model of the Boltzmann equation. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 201 | Nonlocal Coulomb interaction and spin freezing crossover: A route to valence-skipping charge order | Ryee, Siheon; Sémon, P.; Han, Myung Joon; Choi, Sangkook | Here we study a three-orbital model with 1/3 filling (two electrons per site) including the intersite Coulomb interaction V. Using the GW plus extended dynamical mean-field theory, the valence-skipping charge order transition is shown to be driven by V. Most interestingly, the instability to this transition is significantly enhanced in the spin-freezing crossover regime, thereby lowering the critical V to the formation of charge order. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 202 | Improved methods for demonstrating that AKLT systems are gapped | Pomata, Nicholas; Wei, Tzu-Chieh | We examine recent advancements in proving the gaps of AKLT systems [1,2], in particular those proposed by Abdul-Rahman et al. [1], which we have later extended so that it can be applied numerically in more general settings. | Session 16: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |
| 203 | Towards Exascale Electronic Structure and Quantum Transport Calculations | Bernholc, Jerry | We have developed an open-source code that discretizes the DFT equations on real-space grids that are distributed over the nodes of a massively parallel system via domain decomposition. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 204 | Towards first-principles design of quantum devices | Jakowski, Jacek; Bernholc, Jerry; Yoon, Mina; Lingerfelt, David; Lu, Wenchang; Briggs, Emil | We discuss the implementation of time-dependent electron dynamics in the real-space multigrid (RMG) density functional theory software package. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 205 | GPU-Acceleration of the ELPA2 Distributed Eigensolver for Applications in Electronic Structure Theory | Yu, Victor; Moussa, Jonathan; Blum, Volker | We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 206 | Driving exascale computational science with AiiDA | Huber, Sebastiaan; Pizzi, Giovanni; Marzari, Nicola | Therefore, we have developed a comprehensive, robust, open source, high-throughput infrastructure AiiDA (http://aiida.net) dedicated to address the challenges in automated workflow management and data provenance storage. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 207 | DMFTwDFT: A free-license DMFT package interfaced with various DFT implementations | Park, Hyowon; Singh, Vijay; Herath, Uthpala; Wah, Benny; Liao, Xingyu; Romero, Aldo | In this talk, we present an open-source computational package (DMFTwDFT) combining DMFT with various DFT codes interfaced to a Wannier90 package for adopting maximally localized Wannier functions as local orbitals to describe a correlated subspace. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 208 | Scaling and Performance of Real-Space Electronic Structure Calculations on Exascale Architectures | Briggs, Emil; Lu, Wenchang; Bernholc, Jerry | We will discuss efficient and scalable implementation of distributed data flow and key electronic structure algorithms on exascale class machines in RMG, as well as methods for addressing MPI scalability constraints and data bottlenecks. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 209 | From LSMS to MuST: Large scale first principles materials calculations at the exascale | Eisenbach, Markus; Liu, Xianglin; Odbadrakh, Khorgolkhuu; Wang, Yang | We present recent advances in our Locally-selfconsistent Multiple Scattering (LSMS) code for scalable first principles density functional calculations of materials. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 210 | Mixed precision sampling of quantum states of matter | Maier, Thomas; Balduzzi, Giovanni; Haehner, Urs; Li, Ying Wai; Chatterjee, Arghya; D’Azevedo, Ed | In materials science, they provide an important framework to unravel the mechanisms that give rise to complex behavior and different quantum states of matter. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 211 | Towards finite-temperature tensor network simulations of the two-dimensional Hubbard model | Wietek, Alexander; Stoudenmire, Miles | We demonstrate how the METTS algorithm in combination with modern time-evolution algorithms for matrix-product states, like the time-dependent variational principle (TDVP) method, allows simulating the Hubbard model at finite temperature for cylinder geometries approaching the two-dimensional limit. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 212 | Comparison of systematically improvable DMC and AFQMC for condensed matter | Benali, Anouar; Malone, Fionn; Morales, Miguel; Shulenburger, Luke | In this work we assess the cost and feasibility of determining exact total energies for solid state Hamiltonians by studying primitive cells of four representative materials, Al, LiF, C and TiO2. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 213 | Quantum Monte Carlo with orbital optimization applied on solids | Luo, Ye | Thus, we enable orbital optimization schemes like mixing occupied and unoccupied orbitals or directly optimizing orbital shapes and study their strength and weakness on solid state systems. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 214 | Auxiliary-Field Quantum Monte Carlo Applied to Correlated Materials | Malone, Fionn; Lee, Joonho; Zhang, Shuai; Morales, Miguel | In this talk we investigate the application of auxiliary-field quantum Monte Carlo (AFQMC) to correlated materials. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 215 | Magnetic and charge orders in the ground state of the 2D repulsive Hubbard model | Xu, Hao; Qin, Mingpu; Shi, Hao; He, Yuan-Yao; Zhang, Shiwei | Using the auxiliary field quantum Monte-Carlo (AFQMC) method combined with a self-consistent constraint [1], we systematically study the ground state of the two-dimensional repulsive Hubbard model as a function of doping and interaction strengths. | Session 17: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |
| 216 | Origin of Metal–Insulator Transition in n-doped ABO3 Perovskite Metals | Hu, Guoxiang; Bennett, Chandler; Lu, Qiyang; Heinonen, Olle; Kent, Paul; Lee, Ho Nyung; Krogel, Jaron; Ganesh, Panchapakesan | In this work, we use ab-initio density functional theory (DFT), DFT+U, DFT+hybrid as well as many-body quantum Monte Carlo (QMC) calculations to shed light on the hypothesis, with comparison to experiments where possible. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 217 | Pressure-induced metal-insulator transition in degenerately doped ferroelectrics | Xia, Chengliang; Chen, Yue; Chen, Hanghui | We perform first-principles calculations to study oxygen vacancies in two important types of ferroelectric oxides (LiNbO 3 as the prototype of R3c-type ferroelectrics and BaTiO 3 as the prototype of perovskite-type ferroelectrics). | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 218 | Can free charge carriers enhance polarization? | Li, Shutong; Birol, Turan | In this talk we show, by using first principles calculations, that ferroelectric polarization can actually be strengthened by introduction of free carriers in a series of oxide ferroelectrics. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 219 | Dielectric Conduction in the Post-breakdown Region Predicted Using a Charge Transport Model | Xu, Yueming; Plawsky, Joel; Lu, Toh-Ming | A Charge Transport Model was developed originally in our group to predict time-dependent dielectric breakdown (TDDB) in the back end of line (BEOL) interconnects. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 220 | A high-throughput search of antiferroelectric perovskites. | Aramberri, Hugo; Iniguez, Jorge | A high-throughput search of antiferroelectric perovskites. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 221 | Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions | Lin, Ling-Fang; Zhang, Yang; Moreo, Adriana; Dagotto, Elbio; Dong, Shuai | For dioxydihalides MO 2X 2 monolayers, we predict that they should display noncollinear ferrielectricity, induced by competing ferroelectric and antiferroelectric softmodes [1]. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 222 | A room-temperature ferroelectric semimetal | Sharma, Pankaj | Here, we provide evidence that native metallicity and ferroelectricity coexist in bulk crystalline van der Waals WTe 2. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 223 | The Role of Oxide Surface Structure and Polarity in Flexoelectricity | Mizzi, Christopher; Marks, Laurence | Using density functional calculations, we compare the flexoelectric response of a number of low-energy (100) SrTiO 3 reconstructions to assess the impact of surface stoichiometry and periodicity on flexoelectricity. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 224 | Uniqueness of the Polarization in Crystals and Nanostructures | Sen, Shoham; Wang, Yang; Sharma, Pradeep; Dayal, Kaushik | We examine this issue using a rigorous approach based on the framework of two-scale convergence. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 225 | Multiferroic Quantum Criticality | Narayan, Awadhesh | I will describe the associated experimental signatures and material systems to realize it, and highlight possible future directions. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 226 | Dynamical hybrid improper ferroelectricity in incipient ferroelectric SrTiO3 | Gu, Mingqiang; Rondinelli, James | With the fitted coupling coefficients, we estimate the time evolution of the inversion symmetry lifting and compare our model with the experimental results. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 227 | Multiferroic Switching Dynamics in BiFeO3 | Parsonnet, Eric; Huang, Yen-Lin; Lin, Chia-Ching; Gosavi, Tanay; Qualls, Alexander; Young, Ian; Martin, Lane; Bokor, Jeffrey; Ramesh, Ramamoorthy | We study to what extent multiferroic switching conforms to existing models for classical ferroelectric switching and analyze deviations in the context of magnetoelectric coupling. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 228 | Multiferroic LuFeO3 on GaN, Studies of Band Offsets and a Polar-Polar Interface | Casamento, Joseph; Schlom, Darrell; Xing, Huili; Jena, Debdeep | Here, we report the molecular beam epitaxy (MBE) growth, ferroelectricity, and band offsets of hexagonal LuFeO 3 on GaN. | Session 18: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |
| 229 | Mott insulating behaviors in few-layer 1T-TaSe2 | Wang, Siqi; Yang, Sui; Watanabe, Kenji; Taniguchi, Takashi; Rossnagel, Kai; Zhang, Xiang | Here we present electrical transport characterization of few-layer 1T-TaSe 2, a ‘sibling’ material with simpler phase diagram and more robust CCDW order. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 230 | Excitonic insulator in MoS2 under pressure | Ataei, Samaneh; Varsano, Daniele; Sangalli, Davide; Molinari, Elisa; Rontani, Massimo | Here, by means of many-body perturbation theory from first principles, we demonstrate that MoS 2 at high pressure is prone to the condensation of genuine excitons of finite momentum, whereas the phonon dispersion remains regular. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 231 | Geometric Frustration in a Monolayer TMD Alloy | Dogan, Mehmet; Azizi, Amin; Cain, Jeffrey; Eskandari, Rahmatollah; Yu, Xuanze; Glazer, Emily; Zettl, Alex; Cohen, Marvin | Using density functional theory, we build a lattice model that closely matches the statistical properties of the experimental atomic distribution. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 232 | van der Waals tunneling spectroscopy of WTe2 monolayer | Jia, Yanyu; Wang, Pengjie; Yu, Guo; Onyszczak, Michael; Cevallos, F.; Lei, Shiming; Klemenz, Sebastian; Jaeck, Berthold; Watanabe, Kenji; Taniguchi, Takashi; Schoop, Leslie; Cava, Robert; Yazdani, Ali; Wu, Sanfeng | In this talk, I will introduce a tunneling device geometry based on van der Waals heterostructures to perform spectroscopic studies of monolayer WTe2. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 233 | Anisotropic conductivity in monolayer WTe2 | Sun, Bosong; Malinowski, Paul; Fei, Zaiyao; Zhao, Wenjin; Palomaki, Tauno; Huang, Xiong; Runburg, Elliott; Cui, Yongtao; Chu, Jiun-Haw; Xu, Xiaodong; Cobden, David | We consider the implications of this observation for the possibility that the state is a kind of excitonic insulator. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 234 | Probing correlated states in WTe2 devices | Wang, Pengjie; Yu, Guo; Jia, Yanyu; Onyszczak, Michael; Lei, Shiming; Klemenz, Sebastian; Cevallos, F.; Watanabe, Kenji; Taniguchi, Takashi; Cava, Robert; Schoop, Leslie; Wu, Sanfeng | In this talk, we will report our recent transport studies on these new devices, in search of exotic correlated states. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 235 | Monopole Superconductivity and Density-Wave Order in Weyl Semi-metals | Li, Yi | We introduce a novel topological class of superconducting and density-wave states which exhibit monopole harmonic symmetry. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 236 | Layer-dependent charge density wave in few layer VSe2 films | Choi, Byoung Ki; Duvjir, Ganbat; Ulstrup, Søren; Lee, In Hak; Kim, Hyuk Jin; Trinh, Ly; Jozwiak, Chris; Bostwick, Aaron; Rotenberg, Eli; Kim, Jungdae; Chang, Young Jun | In this presentation, we present layer dependent CDW properties in VSe 2 1ML, 2ML and 3ML on graphene substrates. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 237 | Evidence of charge density wave with anisotropic gap in monolayer VTe2 film | Wang, Yuan; Ren, Junhai; Li, Jiaheng; Wang, Yujia; Peng, Huining; Yu, Pu; Duan, Wenhui; Zhou, Shuyun | We report experimental evidence of charge density wave (CDW) transition in monolayer 1T-VTe 2 film. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 238 | 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 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 239 | The current-induced metastable CDW heterostructure in 2D 1T-TaS2 | Yoshida, Masaro; Sato, Takuro; Kagawa, Fumitaka; Iwasa, Yoshihiro | We observed the emergence of a broadband noise at the transition, indicating the sliding motion of CDWs. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 240 | Doping a Mott insulator at the lateral junctions of single layer 1H-1T NbSe2 | Li, Lian; Zhang, Huimin; Liu, Liwei; Ge, Zhuozhi; Weinert, Michael | Here we report the selective growth of single layer 1T- and 1H-NbSe 2 on epitaxial graphene/SiC substrates by molecular beam epitaxy. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 241 | Infrared spectroscopy of few-layer excitonic insulator candidate Ta2NiSe5 | Song, Chaoyu; Wang, Chong; Huang, Shenyang; Yan, hugen | In this talk, we will present our infrared spectroscopy study of few-layer Ta 2NiSe 5. | Session 19: Charge Density Waves, Excitonic and Correlated States in Two-Dimensional Materials and Semimetals |
| 242 | Magnetic textures with particle properties beyond skyrmions: chiral bobbers, globules, and hopfions | Kiselev, Nikolai S. | I present the micromagnetic functional [8] and magnetic interactions allowing the stability of these objects and discuss the static and dynamic properties of these objects. | Session 20: Chiral Interactions and Phase Transitions |
| 243 | Magnetic structures in 1D spin chains with long-range RKKY and Dzyaloshinskii-Moriya interactions | Vernek, Edson; Avalos-Ovando, Oscar; Ulloa, Sergio | We investigate the role of spin-orbit effects by considering spin-1/2 chains in the presence of both RKKY and Dzyaloshinskii-Moriya (DM) LRIs. | Session 20: Chiral Interactions and Phase Transitions |
| 244 | Magnetic field induced spin liquids and quantum phase transitions in spin orbit coupled quantum magnets. | Lee, Minseong; Zapf, Vivien; Zhou, Haidong | In this work, we present the analysis of inelastic neutron scattering data of a-RuCl3 and extracted g-factor and the Γ/J using linear spin wave theory. In addition, we present the out-of-plane pulsed field data of a-RuCl3 to study a new phases predicted by theoretical studies by drawing the full field vs temperature phase diagram. | Session 20: Chiral Interactions and Phase Transitions |
| 245 | Exchange Coupling Torque in Ferrimagnetic Bi-layer Systems at the Angular Momentum Compensation Temperature | Bläsing, Robin; Ma, Tianping; Yang, See-Hun; Garg, Chirag; Parkin, Stuart | In this talk we show that this mechanism also applies to ferrimagnetic layers consisting of a transition metal layer and a rare earth metal layer which couple antiferromagnetically. | Session 20: Chiral Interactions and Phase Transitions |
| 246 | Spontaneous rotation of ferrimagnetism driven by antiferromagnetic spin canting | Vibhakar, Anuradha; Khalyavin, Dmitry; Manuel, Pascal; Belik, Alexei; Johnson, Roger | Here, we demonstrate an alternative paradigm for spin reorientation in distorted perovskites. | Session 20: Chiral Interactions and Phase Transitions |
| 247 | Using structural phase transitions to enhance the coercivity of ferromagnetic films | Need, Ryan; Lauzier, Joshua; Sutton, Logan; Kirby, Brian; De La Venta, Jose | Here, we describe a mechanism for tuning the coercivity of ferromagnetic films over small temperature ranges by coupling them to a layer that undergoes a structural phase transition. | Session 20: Chiral Interactions and Phase Transitions |
| 248 | Parity-Time Symmetric Spintronics and Spin Cavitronics | Cao, Yunshan; Yang, Huanhuan; Wang, Chen; Yu, Tianlin; Yan, Peng | Here, we predict that a ferromagnet with gain (loss) is equivalent to an antiferromagnet with an equal amount of loss (gain), and show a ferromagnet to antiferromagnet phase transition in PT-symmetric magnetic bilayers when the balanced gain-loss parameter exceeds a critical value. | Session 20: Chiral Interactions and Phase Transitions |
| 249 | Ultrafast Control of Charge Density and Spin Density waves in Chromium | Ponet, Louis; Gorobtsov, Oleg; Singer, Andrej; Artyukhin, Sergey | We use Landau theory and heat transfer equations to describe the dynamics of the interacting charge and spin density waves. | Session 20: Chiral Interactions and Phase Transitions |
| 250 | Realizing corner states in artificial crystals based on topological spin textures | Yan, Peng; Li, Zhixiong; Cao, Yunshan; Wang, Xiang Rong | We propose the use of the quantized Z_6 Berry phase to characterize the nontrivial topology. | Session 20: Chiral Interactions and Phase Transitions |
| 251 | 3D Topological solitons in chiral magnets | Voinescu, Robert; Smalyukh, Ivan; Tai, Jung-Shen | By exploiting the external magnetic field and crystalline anisotropy couplings in a micromagnetic hamiltonian we numerically model a new class of 3D topological solitons embedded in a helical background. | Session 20: Chiral Interactions and Phase Transitions |
| 252 | Unprecedented Electronic Structure, Magnetism, and Anisotropy in Rare Earth Intermetallics | Paudyal, Durga; Choudhary, Renu; Skomski, Ralph | The two-sublattice crystal-field theory describes a broad variety of physical properties exhibited by rare earth transition metals, such as the temperature dependence of magnetization and anisotropy, but it is not a first-principles approach. | Session 20: Chiral Interactions and Phase Transitions |
| 253 | Nanoscale Spatial Dependence of Photoinduced Structural Phase Transition in FeRh | Ahn, Youngjun; Cherukara, Mathew; Cai, Zhonghou; Walko, Donald; Bartlein, Michael; Zhou, Tao; Thiele, Jan-Ulrich; Fullerton, Eric; Holt, Martin; Evans, Paul; Wen, Haidan | Here, using newly developed x-ray diffraction microscopy with unprecedented 100 ps and 30 nm resolution at the Advanced Photon Source, we have observed the nanoscale dependence of the structural relaxation dynamics following ultrafast laser excitation of an FeRh thin film. | Session 20: Chiral Interactions and Phase Transitions |
| 254 | Electric-field control of the interlayer exchange coupling | Sayed, Shehrin; Hsu, Cheng-Hsiang; Roschewsky, Niklas; Yang, See-Hun; Salahuddin, Sayeef | We propose a new mechanism for electric-field controlled magnetization switching, assisted solely by the interlayer exchange coupling (IEC) between the fixed and the free magnets. | Session 20: Chiral Interactions and Phase Transitions |
| 255 | Electric-field control of emergent chirality in PbTiO3/SrTiO3 superlattices | McCarter, Margaret; Das, Sujit; Klewe, Christoph; Donoway, Elizabeth; Shafer, Padraic; Van der Laan, Gerrit; Martin, Lane; Ramesh, Ramamoorthy | In this talk, I will discuss how resonant soft X-ray diffraction (RSXD) can be used to study chirality in the emergent polarization textures (polar vortices and skyrmions) that form in PbTiO 3/SrTiO 3 superlattices. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 256 | Atomic Structure Underlying Vortex Polarization Domains in Hexagonal RMnO3 | Liu, Sizhan; Newville, Matthew; Lanzirotti, Antonio; Cheong, Sang-Wook; Tyson, Trevor | Atomic Structure Underlying Vortex Polarization Domains in Hexagonal RMnO3 | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 257 | Negative capacitance in polar skyrmions | Das, Sujit; Hong, Zijian; Stoica, Vladimir A; Gonçalves, Mauro A. P.; Parsonnet, Eric; Saremi, Sahar; McCarter, Margaret; Reynoso, Armando; Meyers, Derek; Ravi, Vishal; Zhou, Hua; Zhang, Zhan; Wen, Haidan; Gómez-Ortiz, Fernando; Garcia-Fernandez, Pablo; Bokor, Jeffrey; Iniguez, Jorge; Freeland, John; Junquera, Javier; Chen, Long Q.; Salauddin, Sayeef; Martin, Lane; Ramesh, Ramamoorthy | A large, electric-field tunable negative permittivity provides a fundamental framework to enable novel low-power electronics. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 258 | Polar Domains in Strained SrTiO3 Films | Salmani-Rezaie, Salva; Ahadi, Kaveh; Stemmer, Susanne | We report on the microscopic mechanisms of how the incipient ferroelectric SrTiO 3 transforms into a ferroelectric by epitaxial strain. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 259 | Strain-Induced Ferroelectricity in Freestanding SrTiO3 Membranes | Xu, Ruijuan; Huang, Jiawei; Barnard, Ed; Hong, Seung Sae; Wong, Ed; Harbola, Varun; Singh, Prastuti; Wang, Bai Yang; Liu, Shi; Hwang, Harold | Here we utilize freestanding crystalline membranes to extend the lattice control of ferroelectric ordering in SrTiO 3. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 260 | Manipulation of superdomains in Pb(Zr0.2Ti0.8)O3 epitaxial films grown on SrTiO3 (110) substrates | Chen, Yi-Chun; Liu, Heng-Jui; Liu, Yu-Chen; Xie, Meng-Xun; Li, Yu-Huai; Ho, Sheng-Zhu; Chou, Yi-Chia; Chu, Ying-Hao; Yang, Jan-Chi | In this study, we found a superdomain structure existing the epitaxial PZT films when grown on the (110)-oriented SrTiO 3 (STO). | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 261 | Low-temperature synthesis of BaTiO3 thin film by molecular beam epitaxy | Shin, Yeongjae; Jiang, Juan; Jia, Yichen; Walker, Frederick; Ahn, Charles | We describe our synthesis of BaTiO 3 thin films by molecular beam epitaxy at various temperatures and find that coherently strained BaTiO 3 can be grown at a temperature as low as 280 °C. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 262 | Monoclinic Phase and Interphase Boundaries in Perovskite Ferroelectrics | Liebsch, Tyler; Sobolev, Vladimir | The temperature intervals of phase coexistence, including the recent experimentally observed monoclinic phase, in ferroelectric BaTiO 3 have been investigated using the Landau-Ginzburg-Devonshire phenomenological approach. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 263 | Surface Proximity Effect, Imprint Memory of Ferroelectric Twins, and Tweed in the Paraelectric Phase of BaTiO3 | Barrett, Nicholas; Mathieu, Claire; Lubin, Christophe; Gemeiner, Pascale; Dkhil, Brahim; Salje, Ekhard | We present a PEEM study of the evolution of the domain structure in BaTiO 3(001) through the phase transition. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 264 | Coherent Acoustic Phonons and Ultrafast Carrier Dynamics in BaTiO3-BiFeO3Films and Nanorods | Herath Mudiyanselage, Rathsara; Magill, Brenden; Khodaparast, Giti; Stanton, Christopher; Holleman, Jade; McGill, Stephen; Kang, Min-Gyu; Kang, Han-Byul; Priya, Shashank | We performed two-color (400 nm pump, 800 nm probe) time resolved transient reflectivity measurements of (1-x) BaTiO 3 -(x) BiFeO 3, with x = 0.725 and BaTiO 3-BiFeO 3 nanorods. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 265 | Understanding the ferroelectric switching in freestanding BiFeO3 films | Shi, Qiwu; Huang, Yen-Lin; Zhang, Hongrui; Huang, Xiaoxi; Das, Sujit; Ramamoorthy, Ramesh | In this work, we design the freestanding BiFeO 3 films for elucidating the ferroelectricity without the “clamping effect” from substrate. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 266 | Manipulation of spin and the effective spin-orbit coupling in complex oxides | Huang, Weichuan; Das, Sujit; Chatterjee, Ruchira; Inzani, Katherine; Sheridan, Evan; Griffin, Sinéad; Laguta, Valentin; Huang, Yen-Lin; Zhang, Hongrui; Ramesh, Ramamoorthy | Using Fe-doped PbTiO 3 (Fe-PTO) as a model system, we present a systematic study of the thickness, temperature and electric field-dependent spin manipulations and spin-orbit coupling (SOC) effect in dilute magnetic ferroelectrics. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 267 | Octahedral rotations in Ruddlesden-Popper layered perovskites under pressure from first principles | Poyyapakkam Ramkumar, Sriram; Nowadnick, Elizabeth | Here, we use density functional theory calculations to investigate the pressure response of several A 3B 2O 7 layered pervoskites. | Session 21: Chiral and Polar Structures in Thin Film Oxides |
| 268 | Manipulation of topological spin structures at ultrathin magnetic interfaces by oxygen adsorption and interlayer exchange coupling | Chuang, Tzu-Hung; Lan, Liang-Wei; Wu, Ming-Ching; Liu, Chia-Chi; Chan, Yao-Jui; Huang, Chih-Heng; Wei, Der-Hsin; Kuo, Chien-Cheng | Here we report two ultrathin ferromagnetic systems, where the first one demonstrates a microscopic insight on how the oxygen adsorption modulates the spin reorientation transition (SRT) of a Fe/Ni bilayer on Cu(100) and consequently impacts on the DMI of the interface. | Session 22: Chiral and Topological Spin Textures |
| 269 | Equilibrium thermodynamic properties of chiral skyrmions in ferromagnetic materials | Zivieri, Roberto | Equilibrium thermodynamic properties of chiral skyrmions in ferromagnetic materials | Session 22: Chiral and Topological Spin Textures |
| 270 | Theory of the Lifetime of Metastable Skyrmions in Chiral Magnets | Wu, Po-Kuan; Rowland, James; Randeria, Mohit | We will present numerical and variational results as a function of ferromagnetic exchange J, Dzyaloshinskii-Moriya interaction D, effective anisotropy K, and the external field B, and discuss the relation between the size and lifetime of metastable skyrmions. | Session 22: Chiral and Topological Spin Textures |
| 271 | Melting the skyrmion lattice – from solid to liquid via a hexatic phase | Huang, Ping; Schoenenberger, Thomas; Cantoni, Marco; Heinen, Lukas; Magrez, Arnaud; Rosch, Achim; Carbone, Fabrizio; Ronnow, Henrik | Here we show, by direct imaging with cryo-Lorentz transmission electron microscopy, that the phase of the skyrmion ensembles in the material Cu2OSeO3 can be tuned by magnetic fild from two-dimensional skyrmion solids, through the long-speculated skyrmion hexatic phase, to skyrmion liquids, with the local spin order preserved throughout the whole process. | Session 22: Chiral and Topological Spin Textures |
| 272 | Quantifying Order in Magnetic Systems with Convolutional Neural Networks | Downing, Gary; Beg, Marijan; Fangohr, Hans; dasmahapatra, Srinandan; Hovorka, Ondrej | In this presentation, we discuss an approach based on applying convolutional neural networks (CNNs) to extract representative features of skyrmionic textures from simulated snapshots of complex magnetic backgrounds. | Session 22: Chiral and Topological Spin Textures |
| 273 | Creation of magnetic skyrmions by surface acoustic waves in Pt/Co/Ir trilayer films | Yokouchi, Tomoyuki; Sugimoto, Satoshi; Rana, Bivas; Seki, Shinichiro; Ogawa, Naoki; Kasai, Shinya; Otani, Yoshichika | In this presentation, we demonstrate a novel approach for skyrmion creation by employing surface acoustic waves (SAWs); in asymmetric multilayers of Pt/Co/Ir, we experimentally observed at room temperature that skyrmions can be created by propagating SAWs in a wide area of the magnetic film due to the long propagation length of SAWs. | Session 22: Chiral and Topological Spin Textures |
| 274 | Thermal Collapse of a Skyrmion | Derras-Chouk, Amel; Chudnovsky, Eugene; Garanin, Dmitry | The recently developed pulse- noise algorithm has been used for the stochastic component of the equations. | Session 22: Chiral and Topological Spin Textures |
| 275 | Operando study of chiral magnetic textures under electrical bias using Lorentz scanning transmission electron microscopy | Park, Albert; Chen, Zhen; Zhu, Lijun; Buhrman, Robert; Muller, David; Fuchs, Gregory | We develop a device fabrication process that is compatible with operando Lorentz Scanning Transmission Electron Microscopy (LSTEM) for studying chiral magnetic textures and their electric current dependent behavior with nanometer-scale spatial resolution. | Session 22: Chiral and Topological Spin Textures |
| 276 | Robust magnetization dynamics and magnetocaloric anomalies across the phase diagrams of noncollinear magnets | Clements, Eleanor; Das, Raja; Pokharel, Ganesh; Li, Ling; Mandrus, David; Osofsky, Michael; Srikanth, Hariharan; Phan, Manh-Huong | We present recent studies on the magnetic phase evolution of noncollinear spin textures analyzing the nonlinear ac magnetic response and magnetocaloric effect for selected crystalline magnetic materials with broken inversion symmetry: Cr 1/3NbS 2, GaV4S8, and MnSi. | Session 22: Chiral and Topological Spin Textures |
| 277 | Surface acoustic waves (SAW) and pinning of magnetic domain walls in a ferromagnetic multilayer. | Adhikari, Anil; Adenwalla, Shireen | We investigate the effects of SAW on pinning and motion of domain walls in films of Cr(2nm)/Pt(2nm)/[Co(0.3nm)/Pt(0.6nm)] 5 that are patterned into micron wide stripes between a pair of inter-digital transducers (IDTs), all on a 128 -Y cut LiNbO 3 substrate. | Session 22: Chiral and Topological Spin Textures |
| 278 | Skyrmions and antiskyrmions from current-induced boundary instabilities | Sandhoefner, Shane; Raeliarijaona, Aldo; Nepal, Rabindra; Snyder-Tinoco, Dalton; Kovalev, Alexey | We study generation and dynamics of skyrmions and antiskyrmions using current-induced torques at interfaces between adjacent regions with differing properties such as DMI (Dzyaloshinskii-Moriya interaction), anisotropy, exchange, etc.. | Session 22: Chiral and Topological Spin Textures |
| 279 | Stability of biskyrmions in centrosymmetric magnetic films | Capic, Daniel; Garanin, Dmitry; Chudnovsky, Eugene | We compute the magnetic moment of a biskyrmion and discuss ways of creating biskyrmions in experiment. | Session 22: Chiral and Topological Spin Textures |
| 280 | Magnetic domain dynamics in an insulating quantum ferromagnet | Tang, Christopher; Silevitch, Daniel; Xu, Jian; Dahmen, Karin; Rosenbaum, Thomas | For large avalanches at temperatures approaching the Curie point, we find a response free of the signatures of drag effects. | Session 22: Chiral and Topological Spin Textures |
| 281 | Topological Hall Effect in SrTiO3/SrIrO3/SrRuO3 Superlattices | Flores, Jose; Ahmed, Adam; Wang, Binbin; Bagues Salguero, Nuria; McComb, David; Yang, Fengyuan | Here we investigated the topological hall effect in STO(001)/SrRuO 3/SrIrO 3/SrTiO 3 superlattices where SrTiO 3 acts as a spacer layer that seperates the FM/HM layers SrRuO 3/SrIrO 3. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 282 | Tunable real- and momentum-space topological properties in SrRuO3 ultrathin films | Wang, Lingfei; Noh, Tae Won | We developed several experimental methods for distinguishing the skyrmion-induced topological Hall effect from the two-channel AHE. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 283 | Investigating the Skyrmion Phase Diagram in Polycrystalline Chemically Substituted Cu2OSeO3 with Small Angle Neutron Scattering | Neves, Paul; Gilbert, Dustin; Ran, Sheng; Liu, I-Lin; Saha, Shanta; Collini, John; Bleuel, Markus; Paglione, Johnpierre; Borchers, Julie; Butch, Nicholas | Here, we discuss results studying the magnetic phase diagram of chemically substituted polycrystalline (Cu 1-xM x) 2OSeO 3, M = (Ag, Zn), and Cu 2(O 1-xS x) 2SeO 2 with bulk magnetization and small angle neutron scattering (SANS). | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 284 | Theoretical investigations of Topological Hall Effect at Manganite/Iridate Oxide Interfaces | Mohanta, Narayan; Dagotto, Elbio; Okamoto, Satoshi | We study topological Hall effect at the interface between La1−xSrxMnO3 and SrIrO3. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 285 | Investigation of Domain Walls in Single Crystal Cr2O3 Using Nitrogen Vacancy Scanning Magnetometry | Hedrich, Natascha; Wagner, Kai; Shields, Brendan; Kosub, Tobias; Makarov, Denys; Maletinsky, Patrick | Here, we present a quantitative study of domain walls in single crystal chromia using nitrogen vacancy (NV) magnetometry, performed with all-diamond scanning probes, where we make use of the sub 1 uT/√Hz sensitivity and sub 50 nm spatial resolution of these structures to investigate the domain wall properties at the nanoscale. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 286 | Spin Dynamics in the Antiferromagnetic Oxy- and Fluoro- Pnictides: LaMnAsO, LaMnSbO, and BaMnAsF | ISLAM, FARHAN; Das, Pinaki; Liu, Yong; Gordon, Elijah; Ke, Liqin; Abernathy, Douglas; McQueeney, Robert; Vaknin, David | Inelastic neutron scattering (INS) from polycrystalline LaMnAsO, LaMnSbO, and BaMnAsF are analyzed using J 1-J 2-J c Heisenberg model in the framework of the linear spin-wave theory. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 287 | Magnetic structure and spin dynamics of a buckled-honeycomb antiferromagnet Co4Ta2O9 | Choi, Sungkyun; Kiryukhin, Valery; Gutmann, Matthias; Voneshen, David; Pan, Shangke; Cheong, Sang-Wook | Keeping this interest, we present a combined measurement of magnetic susceptibility, neutron diffraction and inelastic neutron scattering on Co4Ta2O9 [3]. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 288 | Direct visualization of domain dynamics in Ni2MnTeO6 antiferromagnet using X-ray Bragg diffraction Phase contrast Imaging. | Kim, Min Gyu; Choi, Sungkyun; Miao, Hu; Won, Choongjae; Yang, Junjie; Hu, Wen; Mazzoli, Claudio; Cheong, Sang-Wook; Barbour, Andi; Wilkins, Stuart; Robinson, Ian; Dean, Mark; Kiryukhin, Valery | Using recently developed X-ray Bragg diffraction Phase contrast Imaging (XBPI) technique that can visualize AFM domains and domain walls in real-time and real-space, we present the growth and merging of the AFM domains in real-time as a function of temperature in Ni 2MnTeO 6 where two AFM states with different Q vectors exist. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 289 | Random Telegraph Noise in Ferromagnetic Garnets | Sponsel, Robert; Dahlberg, E. Dan | Random Telegraph Noise in Ferromagnetic Garnets | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 290 | Magnetic structure and electronic properties in Layered BaMn2Sb2 and Ba2Mn3Sb2O2 | Zhang, Qiang; Diao, Zhenyu; Cao, Huibo; Us Saleheen, Ahmad Ikhwan; Chapai, Ramakanta; Gong, Dongliang; Stadler, Shane; Jin, Rongying | We present the structural, electronic, and magnetic properties of BaMn 2Sb 2 and Ba 2Mn 3Sb 2O 2 single crystals, both with the layered structure analogous to high-temperature Fe- and/or Cu-based superconductors. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 291 | Calculated magnetic exchange interactions in the Dirac magnon material Cu3TeO6 | Wang, Di; Bo, Xiangyan; Tang, Feng; Wan, Xiangang | In this work, we calculate the magnetic exchange interactions J’s using the first-principles linear-response approach and find that these J’s are short range and negligible for the Cu-Cu atomic pair longer than 7 Å. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 292 | Elucidation of spin reorientation and short-range ferromagnetic correlations in double perovskite Ho2FeCoO6 | Heitmann, Thomas; G R, HARIPRIYA; Sethupathi, K.; Sankaranarayanan, V.; Pradheesh, R.; Nair, Harikrishnan | We report on energy resolved neutron diffraction and inelastic neutron scattering studies of double perovskite Ho 2FeCoO 6. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 293 | Precursor effects to the Verwey transition of Fe3O4: a MaxEnt-μSR study. | Morante, Carlos; Boekema, Carolus | At 205 K, the lower signal follows the extension above T w. Short-range ordering could be interpreted as precursor effects to the T v transition. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 294 | Spin waves above and below the Verwey transition in TbBaFe2O5 | Pajerowski, Daniel; Pratt, Daniel; Hahn, Steven; Tian, Wei; Granroth, Garrett; Kolesnikov, Alexander; Taskin, Alexey; Ando, Yoichi; McQueeney, Robert | Spin waves above and below the Verwey transition in TbBaFe2O5 | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 295 | Indirect Chiral Magnetic Exchange through Dzyaloshinskii-Moriya–Enhanced RKKY Interactions | Bode, Matthias; Schmitt, Martin; Park, Chong; Weber, Paula; Jäger, Andreas; Kemmer, Jeannette; Vogt, Matthias | Here we present a spin-polarized scanning tunneling microscopy study of transition metal oxide chains on the (001) surfaces of Ir and Pt. | Session 23: Complex Oxide Interfaces & Heterostructures – Skyrmions and Novel Magnetism |
| 296 | Computationally driven discovery of new borides in the ternary Li-Ni-B system | Zaikina, Julia | Here we report on two novel lithium nickel boride polymorphs RT-LiNiB and HT-LiNiB with layered crystal structures. | Session 24: Computational Design and Discovery of Novel Materials |
| 297 | Corrosion-resistant magnesium alloy design based on the first-principles calculation | Wang, Yaowei; Xie, Tian; Luo, Zhe; Zhu, Hong; Zeng, Xiaoqin | In this study, a semi-empirical model was proposed based on the first principles calculation to analyze the galvanic corrosion behaviour. | Session 24: Computational Design and Discovery of Novel Materials |
| 298 | Automation of the first-principles calculation to search functional materials in high entropy alloys | Kino, Hiori; Fukushima, Tetsuya; Chiyo, Toyohiro | We will introduce a newly developed scientific workflow to converge the electric structure self-consistently and to estimate physical properties of random alloys automatically in the first-principles calculation, KKR-CPA. | Session 24: Computational Design and Discovery of Novel Materials |
| 299 | Route to Room-temperature Superconductivity in Ternary Hydrides at Extreme Pressures | Sun, Ying; Lv, Jian; Xie, Yu; Liu, Hanyu; Ma, Yanming | Here, we identify an alternative clathrate structure in ternary Li 2MgH 16 with a remarkably high estimated T c of ~473 K at 250 GPa, which may allow us to obtain room-temperature or even higher-temperature superconductivity. | Session 24: Computational Design and Discovery of Novel Materials |
| 300 | Material design of indium iodine compounds | Kang, Chang-Jong; Kotliar, Gabriel | We apply material design methodology and find a new indium iodine compound, CsInI3, which is thermodynamically stable but is not reported in Inorganic Crystal Structure Database (ICSD) yet. | Session 24: Computational Design and Discovery of Novel Materials |
| 301 | 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. | Session 24: Computational Design and Discovery of Novel Materials |
| 302 | From materials discovery to solar cells: LaYS3 as a product of the computation/experiment loop | Crovetto, Andrea; Nielsen, Rasmus; Pandey, Mohnish; Jacobsen, Karsten; Hansen, Ole; Seger, Brian; Chorkendorff, Ib; Vesborg, Peter | In this contribution, we will use our work on LaYS 3 to reflect upon challenges and opportunities in the much-cherished computation/experiment loop for the discovery new materials. | Session 24: Computational Design and Discovery of Novel Materials |
| 303 | Ab initio prediction of Metal Organic Frameworks | Darby, James; Arhangelskis, Mihails; Katsenis, Athanassios; Marrett, Joseph; Friščić, Tomislav; Morris, Andrew | We use the Ab Inito Random Structure Searching 1 method and introduce a new approach for generating trial crystal structures from molecular fragments 2. | Session 24: Computational Design and Discovery of Novel Materials |
| 304 | Predicting the phase stability of high entropy oxides | Pitike, Krishna Chaitanya; Bridges, Craig; Bo, Jiang; Page, Katharine; Cooper, Valentino | Complementing these endeavors, the current work explores a method for calculating the stability of high entropy oxides – compounds in which one cation-site is randomly and equally occupied by five chemical species – through a collaborative computational and experimental efforts. | Session 24: Computational Design and Discovery of Novel Materials |
| 305 | Theoretical and computational methods for accelerated materials discovery | Zarkevich, Nikolai; Johnson, Duane | Predicting properties of materials and phase transformation using theoretical and computational multi-scale methods involving artificial intelligence and machine learning is important and highly rewarding. | Session 24: Computational Design and Discovery of Novel Materials |
| 306 | Stabilities and electronic structures of XYZ2 thermoelectric materials | Ke, Liu; Xiaomeng, Cai; Zhu, Hong | We find compounds with larger X ionic radius have P3m1 space group with X ion in octahedral interstices, while smaller X ionic radius favors a tetrahedral site occupation with a space group of the compound of I-42d. | Session 24: Computational Design and Discovery of Novel Materials |
| 307 | The analytic metric for geometric series diffraction from icosahedral quasicrystals | Bourdillon, Antony | The analytic metric for geometric series diffraction from icosahedral quasicrystals | Session 24: Computational Design and Discovery of Novel Materials |
| 308 | Elucidating the role of anharmonic effects in understanding oxidation of methane | Bhumla, Preeti; Bhattacharya, Saswata | We have employed a robust methodological approach that integrates various levels of theory combined into one multi-scale simulation. | Session 24: Computational Design and Discovery of Novel Materials |
| 309 | Creating Novel Magnetic Compounds with Complementary Experimental and Computational Methods | Balasubramanian, Balamurugan; Sellmyer, David | This talk will focus on the development of novel magnetic compounds with high magnetocrystalline anisotropy, magnetization, and Curie temperature by combining experiments, an adaptive genetic algorithm search, and electronic-structure calculations. | Session 24: Computational Design and Discovery of Novel Materials |
| 310 | A high throughput workflow for magnetic ferroelectrics from first-principles | Mack, Stephanie; Smidt, Tess; Griffin, Sinéad; Neaton, Jeffrey | Comparison to known multiferroics will be discussed, and we will classify the most promising candidate materials to aid future synthesis efforts. | Session 24: Computational Design and Discovery of Novel Materials |
| 311 | Generating a database of predicted ground-state magnetic orderings of inorganic crystalline materials suitable for high-throughput screening applications | Horton, Matthew; Persson, Kristin | Since 2011, The Materials Project has offered an open-access database of inorganic crystalline materials and their associated properties as calculated by Density Functional Theory. | Session 24: Computational Design and Discovery of Novel Materials |
| 312 | Machine-learning Assisted Prediction of Magnetic Double Perovskites | Saha-Dasgupta, Tanusri; Halder, Anita; Ghosh, Aishwaryo | In the present study, we use a combination of computational tools; machine learning technique for screening of stable candidates, evolutionary algorithm for crystal structure determination, and first-principles calculations for characterization of electronic and magnetic states, to make predictions on a set of new magnetic double-perovskites of composition A 2BB’O 6. | Session 24: Computational Design and Discovery of Novel Materials |
| 313 | First-principles design of solid-state hydrogen electrolytes | Rowberg, Andrew | We identify the alkali metal dopants that are most ideal for incorporating oxygen vacancies, while avoiding harmful compensation effects. | Session 24: Computational Design and Discovery of Novel Materials |
| 314 | Atomistic Kinematics of Carbon Diffusion and Clustering in BCC Fe with Point Defects | Nguyen, Tien Quang; Sato, Kazunori; Shibutani, Yoji | Here, we studied these phenomena using multi-scale approach. | Session 24: Computational Design and Discovery of Novel Materials |
| 315 | First-principles Study of Large Seebeck Coefficients in Fe-doped Si-Ge Alloys | Yamada, Ryo; Masago, Akira; Fukushima, Tetsuya; Shinya, Hikari; Nguyen, Tien Quang; Sato, Kazunori | In this work, therefore, the impurity state in the Fe-doped Si-Ge alloys is calculated from an electronic band structure calculation, and the reported large Seebeck coefficient is reproduced with the use of the linear response theory. | Session 24: Computational Design and Discovery of Novel Materials |
| 316 | Assessing Aqueous Stability of Nonequilibrium Nickel Chromium Oxides from First Principles | Mullin, Kathleen; Waters, Michael; Rondinelli, James | In order to better understand the formation of this nonequilibrium oxide, we use ab-initio Density Function Theory calculations to parameterize a cluster expansion model of the Ni-Cr-O system as a function of Cr and Ni content. | Session 24: Computational Design and Discovery of Novel Materials |
| 317 | Influence of cation site disorder in ZnGeN2 on electronic properties | Cordell, Jacob; Pan, Jie; Melamed, Celeste; Tucker, Garritt; Tamboli, Adele; Lany, Stephan | We identify an order-disorder transition at an effective temperature of 2500K (achievable using nonequilibrium synthesis), where the local environment of nitrogen changes from exclusively 2:2 Zn:Ge coordination to the inclusion of higher energy motifs. | Session 24: Computational Design and Discovery of Novel Materials |
| 318 | Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system | Lany, Stephan; Pan, Jie; Cordell, Jacob; Tucker, Garritt; Zakutayev, Andriy; Tamboli, Adele | We here present a new condensed-matter phase which is a disordered solid solution but offers many ordered line-compound features. | Session 24: Computational Design and Discovery of Novel Materials |
| 319 | The design of disordered three-dimensional auxetic networks | Shen, Meng; Reyes-Martinez, Marcos; Chan, Edwin; Soles, Christopher; Pashine, Nidhi; Nagel, Sidney; Jaeger, Heinrich; De Pablo, Juan | Here we propose computational strategies for the systematic design of disordered three-dimensional auxetic networks. | Session 24: Computational Design and Discovery of Novel Materials |
| 320 | Computational Discovery at the Interface of Chemistry and Materials: 1D Carbon Nanothreads and 2D Polar Metals | Crespi, Vincent; Wang, Yuanxi; Chen, Bo; Wang, Tao; Nayir, Nadire; Zheng, Boyang; van Duin, Adri; Hoffmann, Roald | In both cases, predictive computational theory can provide strong guiding principles. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 321 | Robust Half-Metallicity and Perfect Spin Filtering in 2D oxide layer | Hashmi, Arqum; Nakanishi, Kenta; Farooq, Muhammad; Ono, Tomoya | We use first-principles calculations to demonstrate the transition metal oxide monolayer (ML) of Cr 2O 3 as an ideal candidate for next-generation spintronics applications. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 322 | Giant polarization charge density at ScN/GaN interfaces | Adamski, Nicholas; Dreyer, Cyrus; Van de Walle, Chris | Using density functional theory and the Berry-phase method, we examine the formal polarization of rocksalt ScN along the [111] direction, finding a polarization discontinuity of -1.358 Cm -2. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 323 | Quasi-Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis and Application | Hemmat, Zahra; Cavin, John; Ahmadiparidari, Alireza; Ruckel, Alexander; Cho, Sung; Klie, Robert; Mishra, Rohan; Salehi-Khojin, Amin | To guide the synthesis of such alloys, we present ab-initio calculations of equilibrium phase diagrams for 25 TMDC alloys: M 1-x M’xX 2 and MX 2(1-x) X’ 2x ( M,M’= V, Nb, Ta, Mo, W; X,X’= S, Se). | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 324 | First-principles prediction of optomechanically controlling phase transition of IV-VI semiconductors | Zhou, Jian | We will give a few examples of such ultrafast diffusionless martensitic phase transition in various materials. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 325 | Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides | Hu, Guoxiang; Pham, Anh; Fung, Victor; Sang, Xiahan; Unocic, Raymond; Ganesh, Panchapakesan | Here, we develop a high-throughput ab initio based computational approach to shed light on this. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 326 | Hybrid assemblies of two-dimensional octagonal monolayers of C and BN | Gaikwad, Prashant; Kshirsagar, Anjali | Present work has established octagonal ring as a basic unit to form 1D, 2D and 3D materials of groups IV, III-V and II-VI. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 327 | Theoretical studies on excitonic and half-metallic properties in 2D chalcogenides | Zou, Xiaolong; Luo, NanNan; Zhang, Shuqing | In this talk, I will present theoretical investigation on two classes of chalcogenides with interesting properties, i.e., the saddle-point excitons and half-metallicity. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 328 | New 2D massless Dirac fermion systems and quantum spin Hall insulators based on sp–sp2 carbon sheets | Park, Minwoo; Kim, Youngkuk; Lee, Hoonkyung | This discovery has initiated new research efforts to study the QSH effect on its application for quantum computing and spintronics. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 329 | A first principle study on the role of Li intercalation in the structural transition from a few-layer black to blue phosphorene | Musa, Md Rajib khan; Yu, Ming | A first principle study on the role of Li intercalation in the structural transition from a few-layer black to blue phosphorene | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 330 | The role of Configurational entropy in real time mass sensing. | Adhikari, Sudeep; Beach, Kevin | We present a theoretical framework for determining the mass de- posited on a mechanical resonator subject to a flux of incoming particles of a single species. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 331 | A Computational Study of Layered Sulfides for CO2 Reduction Photocatalysts | Yu, Hao; Peterson, Elizabeth; Neaton, Jeffrey | For the identified materials, we perform HSE06 band edge calculations. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 332 | Stabilized Penta-silicene: An Elemental Ferroelectric Material with High Curie Temperature | Guo, Yaguang; Wang, Qian | Using first-principles calculations and a thorough analysis of its imaginary frequencies, we show that penta-silicene can be made dynamically stable by tilting the Si dimers to reduce the Coulomb repulsion between them. | Session 25: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |
| 333 | New tools for detecting strong correlation in automated transition metal complex screening | Liu, Fang; Duan, Chenru; Kulik, Heather | There are several prominent challenges in conducting quantum chemistry studies of transition metal complexes: generation of molecule structure, selection of electronic structure method, workflow control, and post-processing of simulation results. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 334 | High-throughput Design of Lead-free Organic-inorganic Lead Halide Semiconductors Beyond Perovskites | Yang, Kesong; Li, Yuheng | In this talk, I am going to present our high-throughput design strategy of lead- free hybrid halide semiconductors with robust materials stability and desired material properties beyond perovskites. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 335 | Perovskite Genomics: Optimizing the performance of large sets of perovskite materials with atomistic simulations | Cuniberti, Gianaurelio; Eckert, Hagen; Pump, Florian; Vieten, Josua; Roeb, Martin; Sattler, Christian | To this end, we use data obtained by DFT stored in the database of the Materials Project. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 336 | Computational discovery of semiconducting high-entropy chalcogenide alloys | Deng, Zihao; Williams, Logan; Shi, Guangsha; Kioupakis, Emmanouil | Here, we present a new class of entropy-stabilized semiconducting alloys based on the IV-VI binary chalcogenides, namely Ge xSn yPb 1–x–yS zSe tTe 1–z–t high-entropy chalcogenides (HECs). | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 337 | High-throughput discovery of metal-organic frameworks for cooperative CO2 adsorption | Taw, Eric; Long, Jeffrey; Neaton, Jeffrey; Haranczyk, Maciej | Here, we present a computational screening procedure to discover new CO2 adsorbent MOFs with the potential for step-like isotherms and cooperative adsorption. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 338 | Machine Learning Accelerated Discovery of Mixed Anion Materials | Shen, Jiahong; Park, Cheol Woo; He, Jiangang; Wolverton, Christopher | Here, we demonstrate how computational approaches, based on DFT datasets can be combined with materials informatics and machine learning (ML) models to accelerate materials discovery. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 339 | High-throughput Computational Study of Double Perovskite Oxides | He, Jiangang; Wolverton, Christopher | In this talk, we will present how to use a multi-step high-throughput computational method to screen $\sim$ 5000 compositions of double perovskite $A_2BB’$O$_6$ ($A$=Ca, Sr, Ba, and La; $B$ and $B’$ are metal elements). | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 340 | Automated phase mapping of high throughput X-ray diffraction data | Zhu, Yizhou; Wolverton, Christopher | In this work, we demonstrate how we use phase diagrams generated based on DFT calculations databases, such as the Open Quantum Materials Database (OQMD), to provide domain-specific knowledge and enforce reasonable constraints. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 341 | High-throughput Exploration of Ternary Electrides | Lasseter, John; Yoon, Mina | In this work ternary electrides of the chemical species A-B-C were targeted; the choice of species and the stoichiometry between them allows a vast space within which to engineer compounds with enhanced stabilities and desirable properties. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 342 | High-throughput screening and classification of layered di-metal chalcogenides | Wei, Jinchen; Wang, Chao; Zhang, Tao; Dai, Chenmin; Chen, Shiyou | This work extends the search of layered materials from metal dichalcogenides to ternary chalcogenides and can serve as a map for the future discovery of novel 2D semiconductors and magnetic materials. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 343 | Effect of a Parameter in a Descriptor on the Efficiency of a Crystal Structure Search Using Bayesian Optimization | Sato, Nobuya; Yamashita, Tomoki; Oguchi, Tamio; Hukushima, Koji; Miyake, Takashi | Therefore, we introduce an information measure based on the descriptor distribution, which is evaluated only from a set of crystal structures. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 344 | An active-learning framework for the discovery of new crystalline materials | Winther, Kirsten; Flores, Raul; Paolucci, Christopher; Jain, Ankit; Bajdich, Michal; bligaard, Thomas | Here, we present a ML based active-learning framework to search for stable and meta-stable inorganic materials. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 345 | Unraveling nanoscale features controlling the diffusion of multi-component alloys through machine learning methods | Taheri-Mousavi, S. Mohadeseh; Moeini-Ardakani, S. Sina; Penny, Ryan; Li, Ju; Hart, John | Here, we present a newly-developed numerical framework whereby a machine-learning algorithm supervised by atomistic-scale simulations is used to explore the nanoscale features controlling the diffusivity of atomic components in these heavily alloyed compounds. | Session 26: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |
| 346 | High-Throughput of Magnetic Topological Materials Using Topological Magnetic Quantum Chemistry | Xu, Yuanfeng; Song, Zhida; Elcoro, Luis; Vergniory, Maia; Regnault, Nicolas; Chen, Yulin; Felser, Claudia; Bernevig, Andrei | Using magnetic band theory and topological indices obtained from Topological Magnetic Quantum Chemistry (TMQC), we have performed the first high-throughput of about 500 magnetic topological materials and have discovered over 100 magnetic enforced semimetals and topological insulators. | Session 27: Computational approaches to magnetic topological materials discovery |
| 347 | Computational study and discovery of antiferromagnetic topological insulators | Otrokov, Mikhail | We find Z 2=1 for MnBi 2Te 4, which confirms its topologically nontrivial nature. | Session 27: Computational approaches to magnetic topological materials discovery |
| 348 | Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Spin-orbit Spillage | Choudhary, Kamal; Garrity, Kevin; Tavazza, Francesca | We find that as we introduce many-body effects, only few materials retain non-trivial band-topology, suggesting the importance of high-level DFT methods in predicating 2D topological materials. | Session 27: Computational approaches to magnetic topological materials discovery |
| 349 | Automated Critical Temperature Prediction and High-Throughput Search for Composite Quantum Materials | Frey, Nathan; Horton, Matthew; Munro, Jason; Shenoy, Vivek; Persson, Kristin | We present a workflow to automate the calculation of exchange parameters and critical temperatures with density functional theory and Monte Carlo simulations. | Session 27: Computational approaches to magnetic topological materials discovery |
| 350 | Computational search for magnetic topological materials in Eu compounds | Wang, Lin-Lin; Slager, Robert-Jan; Po, Hoi Chun; Kaminski, Adam; Vishwanath, Ashvin; Canfield, Paul | Here we have explored Eu compounds using band structure calculations based on density functional theory and found several Eu compounds can host ferromagnetic Weyl, anti-ferromagnetic Dirac as well as anti-ferromagnetic topological insulating states depending on different magnetic configurations. | Session 27: Computational approaches to magnetic topological materials discovery |
| 351 | Magnetic Topological Quantum Chemistry | Wieder, Benjamin; Elcoro, Luis; Song, Zhida; Xu, Yuanfeng; Regnault, Nicolas; Bradlyn, Barry; Bernevig, Andrei | In this talk, we extend TQC to the magnetic Shubnikov SGs (MSGs), forming the complete theory of Magnetic Topological Quantum Chemistry (MTQC). | Session 27: Computational approaches to magnetic topological materials discovery |
| 352 | New classes of band degeneracies in magnetic materials universe | Yang, Jian | We propose a method to find if the effective theory of any new degeneracy has linear dispersion in all three directions, and use the method to identify all linear-dispersing nodes of four or higher degeneracy. | Session 27: Computational approaches to magnetic topological materials discovery |
| 353 | Searching for Double Dirac Fermions | Berry, Tanya; Wawrzynczak, Rafal; Gooth, Johannes; Felser, Claudia; McQueen, Tyrel | Here we present a strategy for designing real materials with 8-fold fermions based on chemical principles and provide an update on experimental detection of this novel topological state. | Session 27: Computational approaches to magnetic topological materials discovery |
| 354 | Axion coupling in the hybrid Wannier representation | Varnava, Nicodemos; Souza, Ivo; Vanderbilt, David | After we enumerate all the quantizing symmetries, we explore how the nature of these symmetries affects the topological properties of the system. | Session 27: Computational approaches to magnetic topological materials discovery |
| 355 | Domain-wall states in Chern insulator with in-plane ferromagnetism | Ren, Yafei; Hou, Tao; Qiao, Zhenhua | In this work, we report the electronic and transport properties of in-gap domain-wall states between domains with the same topology but different local magnetic orders, which lie in plane. | Session 27: Computational approaches to magnetic topological materials discovery |
| 356 | Half-integer quantization of Hall conductance in semi-magnetic topological insulator | Mogi, Masataka; Okamura, Yoshihiro; Kawamura, Minoru; Yoshimi, Ryutaro; Yasuda, Kenji; Tsukazaki, Atsushi; Takahashi, Kei; Morimoto, Takahiro; Nagaosa, Naoto; Kawasaki, Masashi; Takahashi, Youtarou; Tokura, Yoshinori | Here, we will report the observation of half quantized Hall conductance in ‘semi-magnetic’ topological insulator films, where one of the surfaces is gapped by magnetic doping whereas the opposite one remains non-magnetic and gapless. | Session 27: Computational approaches to magnetic topological materials discovery |
| 357 | Antiferromagnetism and spin density waves in Dirac semimetals | Bednik, Grigory | We perform mean-field study of possible magnetic instabilities in Dirac semimetals. | Session 27: Computational approaches to magnetic topological materials discovery |
| 358 | Intrinsic magnetic topological insulator MnBi2Te4 | Li, Jiaheng; Wenhui, Duan; Xu, Yong | Here we will present that van der Waals layered MnBi 2Te 4-related materials intrinsically host nontrivial band topology, which possess A-type antiferromagnetism characterized by ferromagnetic intralayer and antiferromagnetic interlayer coupling. | Session 27: Computational approaches to magnetic topological materials discovery |
| 359 | Inverse Design of Soft Materials: Crystals, Quasi Crystals, Liquid Crystals | Dijkstra, Marjolein | In this talk, I will show using theory and simulations how one can structure matter over multiple length scales using hierarchical self-assembly. | Session 28: Computational design and discovery of novel materials |
| 360 | Hard Particle Colloidal Clathrates with Rotating Guest | Lee, Sangmin; Glotzer, Sharon | In this work, we report a design strategy of hard colloidal particles that self-assemble into various colloidal clathrate crystals with single or multiple rotating guests. | Session 28: Computational design and discovery of novel materials |
| 361 | Symmetry-based discovery of multicomponent, two-dimensional colloidal crystals | Mahynski, Nathan; Pretti, Evan; Shen, Vincent; Mittal, Jeetain | We present a systematic method for computing the ground state phase behavior of multicomponent colloidal materials. | Session 28: Computational design and discovery of novel materials |
| 362 | Why integer valence point-charge model works so well | Jiang, Ruoshi; LI, XIANG; Zhang, Xinyao | Here, by partitioning the charge density via atom-centered Wannier functions, we justify the integer valence counting approach through a systemic analysis of multi-pole expansion of the Coulomb energy. | Session 28: Computational design and discovery of novel materials |
| 363 | Integrated Particle and Field-Theoretic Simulations: A Multiscale Approach to Complex Soft Matter Formulations | Sherck, Nick; Delaney, Kris; shell, scott; Fredrickson, Glenn | To overcome the weaknesses of both, we discuss an original way to use small-scale, atomistic simulations to parameterize statistical field theory models. | Session 28: Computational design and discovery of novel materials |
| 364 | First principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys. | Kandpal, Hem | Based on our findings, we suggest possible new phases of ternary compounds for thermoelectric applications. | Session 28: Computational design and discovery of novel materials |
| 365 | Unexpected Photonic Band Gaps in 3D Crystal Structures | Cersonsky, Rose; Antonaglia, James; Dice, Bradley; Glotzer, Sharon | Here, we present data on over 150,000 potential photonic crystals, and show that complete photonic band gaps are possible for many unexpected structures that have yet to be explored. | Session 28: Computational design and discovery of novel materials |
| 366 | A mesoscale lattice model and atomistic simulations of controlled drug release | Singh, Kulveer; Katiyar, Ratna Sandeep; Satapathi, Soumitra; Jha, Prateek | I will discuss two distinct approaches, which target different time and length scales of the excipient design problem. | Session 28: Computational design and discovery of novel materials |
| 367 | Van der Waals Metamaterials | Gardezi, Syeda Minhal; Pirie, Harris; Dorrell, William; Drucker, Nathan; Du, Fan; Hoffman, Jennifer | Here we introduce vdW metamaterials to rapidly prototype and screen their quantum counterparts. | Session 28: Computational design and discovery of novel materials |
| 368 | Development of an implicit solvent model for the interfacial configuration of colloidal nanoparticles and application to the interfacial self-assembly of truncated cubes | Gupta, Unmukt; Escobedo, Fernando | This study outlines the development of an implicit solvent model that reproduces the behavior of colloidal nanoparticles at a fluid-fluid interface. | Session 28: Computational design and discovery of novel materials |
| 369 | First-principles study on the stable hydrogen configuration in SrVO2H | Ochi, Masayuki; Kuroki, Kazuhiko | In this study, we investigate the stable hydrogen configuration in SrVO 2H by performing first-principles calculation of the total energy for several hundreds of possible crystal structures with different hydrogen configurations. | Session 28: Computational design and discovery of novel materials |
| 370 | Understanding Li-ion Diffusion Through Artificial SEI Coating Layers | Harper, Angela; Emge, Steffen; Morris, Andrew | Using Al K-edge X-Ray absorption spectroscopy calculated with DFT, we have shown how individual layers of Al 2O 3 grow via atomic layer deposition, and how the structure of the layers is dependent on the number of layers. | Session 28: Computational design and discovery of novel materials |
| 371 | Finger prints based biasing for finding complex reaction pathways. | De, Deb; Krummenacher, Marco; Schaefer, Bastian; Goedecker, Stefan A | The penalty function we propose is universal and can be applied to any reaction or transformation. | Session 28: Computational design and discovery of novel materials |
| 372 | Towards ideal topological materials: Comprehensive database searches using symmetry indicators | Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin; Wan, Xiangang | Here, we integrate the recently established theory of symmetry indicators of band topology into first-principle band-structure calculations and apply it to all non-magnetic compounds in the 230 space groups. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 373 | First principle study of structural, electronic and magnetic properties of layer-structured MnSb | Lamichhane, Bipin; Thapa, Dinesh; Nandadasa, Chandani; Song, Junseong; Kim, Sung Wng; Kim, Seong-Gon | We performed ab initio total-energy calculations and geometry optimizations within Density Functional Theory (DFT) using the generalized gradient approximation (GGA) Perdew–Burke–Ernzerhof (PBE) functional and the projected augmented wave (PAW) method to investigate the structural, electronic, and bonding properties of layer-structured MnSb. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 374 | Near-Fermi-level electronic states in hexagonal ABC compounds from first principles | Genser, Konrad; Rabe, Karin | In this work, we study the band structures of real and hypothetical ABC intermetallic phases with structures obtained by stacking binary honeycomb layers with single layers of interstitial atoms in various ways, using first principles calculations to determine the structural parameters and the bands in each phase. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 375 | A symmetry-based approach to reciprocal space path selection in band structure calculations | Munro, Jason; Latimer, Katherine; Dwaraknath, Shyam; Persson, Kristin | A symmetry-based approach to reciprocal space path selection in band structure calculations | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 376 | Electronic structure of bulk SmSbTe | Miller, Brandon; Hu, Jin; Barraza-Lopez, Salvador | We present calculated band structures for SmSbTe in different magnetic phases with spin-orbit coupling and LDA+U corrections [2,3] included. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 377 | Atomic-Level Insight into Oxygen Adsorption on (hkl) Platinum Surfaces and Implications for the Reactivity in the Oxygen Reduction Reaction | Wang, Shiyi; Zhu, Enbo; Huang, Yu; Heinz, Hendrik | The methods can be potentially applied to metal and alloy surfaces of any regularity, shape, and composition to provide quantitative insights into metal-electrolyte-gas interfaces, and promote the rational design of more effective catalysts for ORR, OER, and other electrode reactions to the large nanometer scale. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 378 | Novel fundamental bounds in photovoltaic materials | Banyas, Ella; Tan, Liang | We present the methodology used for generating these “structure-informed” fundamental bounds and compare current results to a high-throughput survey of Materials Project data. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 379 | Catalytic properties of one-dimensional electrides: A first-principles study | Park, Jinseon; Yoon, Mina | Recently, we identified Cs 3O as a new type of one-dimensional (1D) electride with nontrivial band topology. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 380 | Predicting 2D Materials with Machine Learning | Schleder, Gabriel; Mera, Carlos; Fazzio, Adalberto | We use machine learning techniques to identify thermodynamically stable 2D materials, which is the first essential requirement for any application. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 381 | Predicting band alignments and structural interdependence in 2D hybrid organic inorganic halide lead perovskites from First-Principles Calculations | Bhattacharya, Sampreeti; Kanai, Yosuke | We discuss the effects of spatial orientation of the organic layer (Phenyl ethyl ammonium- PEA) and of the inorganic layer on the band structure alignment. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 382 | A tunable and unidirectional one-dimensional electronic system Nb2n+1SinTe4n+2 | Zhu, Zhen; Zheng, Hao; Jia, Jinfeng | Here, we systemically study the surface electronic properties on layered composition-tunable compounds Nb 2n+1SinTe 4n+2 (n=1~5), which is predicted to be a nodal-line semimetal when n=1 (Nb 3SiTe 6). | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 383 | An ab-initio study of structural, electronic, and bonding properties of layer-structured ZnSb | Thapa, Dinesh; Lamichhane, Bipin; Nandadasa, Chandani; Song, Junseong; Kim, Sung Wng; Kim, Seong-Gon | We performed ab initio total-energy calculations and geometry optimizations within Density Functional Theory (DFT) using the generalized gradient approximation (GGA) Perdew–Burke–Ernzerhof (PBE) functional and the projected augmented wave (PAW) method to investigate the structural, electronic, and bonding properties of tetragonal (P4/nmm) and wurzite (P63mc) phases of layer-structured ZnSb. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 384 | Unraveling the thermodynamic stability, catalytic activity and electronic structure of bimetallic clusters at realistic conditions | Saini, Shikha; Bhattacharya, Saswata | Aiming toward catalytic applications, a large data set is generated on [TM xMg yO z] +/0/− clusters (TM = Cr, Fe, Co, Ni, x + y ≤ 5) using a massively parallel cascade genetic algorithm (cGA) at the hybrid density functional level of theory. | Session 29: Computational design and discovery of novel materials: Electronic structure |
| 385 | Density Functional Theory Calculations on Surface Oxygen Vacancy Formation in Metal Oxides | Hinuma, Yoyo; Toyao, Takashi; Kamachi, Takashi; Maeno, Zen; Takakusagi, Satoru; Furukawa, Shinya; Takigawa, Ichigaku; Shimizu, Ken-ichi | We report on correlations between descriptors that can be calculated at low cost and the O vacancy formation energy of various insulating binary oxide materials [Hinuma et al., J. Phys. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 386 | Genarris 2.0: A Random Structure Generator for Molecular Crystals | Tom, Rithwik; Rose, Tim; Bier, Imanuel; O’Brien, Harriet; Vazquez-Mayagoitia, Alvaro; Marom, Noa | It may be used for generating initial populations to seed other structure search algorithms (such as genetic algorithms) or for generating datasets to train machine learning models. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 387 | Exploring the quantum chemical space of small molecules: QM7-X database | Hoja, Johannes; Medrano Sandonas, Leonardo; Ernst, Brian; Vazquez-Mayagoitia, Alvaro; Distasio, Robert; Tkatchenko, Alexandre | Here, we introduce the QM7-X database created with the goal of sampling the vast chemical space for small organic molecules. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 388 | Matching Crystal Structures Atom-to-Atom: Applications to Phase Transitions and Interface Structures | Therrien, Felix; Graf, Peter; Stevanovic, Vladan | We designed and implemented an algorithm that tackles this problem by finding the atom-to-atom map and alignment that minimizes a chosen distance function. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 389 | Predicting h-BCN Geometric Structures Using Clustering and Regression Methods | Joshi, Sonali; Austin, Dave; Le, Duy; Rahman, Talat | Our dataset consists of 300 randomly generated h-BCN structures, optimized using density functional theory based calculations. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 390 | Towards a Crystalline Organic Superconductor Database | Ganter, Owen; Agosta, Charles | We will present a computer algorithm for analyzing the crystal structure of layered organic crystals and storing the extracted structure parameters in the database. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 391 | Accelerated enumeration of derivative structures using zero-suppressed binary decision diagram | Shinohara, Kohei; Seko, Atsuto; Horiyama, Takashi; Ishihata, Masakazu; Honda, Junya; Tanaka, Isao | In the present study, we apply a compressed data structure of the zero-suppressed binary decision diagram (ZDD) [2] to enumerate the derivative structures much more efficiently. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 392 | Multifidelity Learning and Statistical Analysis of Material Properties | Gopakumar, Abhijith; Liu, Mohan; Ramprasad, Ramamurthy; Wolverton, Christopher | Here, we investigate a statistical modeling approach for materials properties in these cases of varying fidelity. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 393 | Symbolic Regression in Materials Science | Wang, Yiqun; Rondinelli, James | Here we present on an alternative to machine-learning models: symbolic regression (SR), which simultaneously searches for the optimal form of a function and set of parameters to the given problem, and is a powerful regression technique when little if any a-priori knowledge of the data distribution is available. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 394 | DFT-45B—a fertile soil (data) for your seeds (machine learning algorithms) | Nyshadham, Chandramouli; Kreisbeck, Christoph; Hart, Gus | In this talk, we present the methodology and heuristics of the dataset. We created a DFT-based materials dataset (DFT-45B) consisting of 45 binary alloys (all binary combinations of 10 different elements—Ag, Al, Co, Cu, Fe, Mg, Nb, Ni, Ti, and V) with over 71775 calculations free of such inconsistencies. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 395 | Bayesian Machine Learning in Metamaterial Design: Fragile Becomes Supercompressible | Bessa, Miguel; Glowacki, Piotr; Houlder, Michael | Bayesian Machine Learning in Metamaterial Design: Fragile Becomes Supercompressible | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 396 | A roadmap for machine learning in alloy modeling | Hart, Gus; Mueller, Tim; Toher, Cormac; Curtarolo, Stefano | We highlight past successes and spotlight promising new approaches. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 397 | Leveraging machine learning to determine nanoscale structures from theory and experiments | Kolluru, Venkata Surya Chaitanya; Hills, Spencer; Schwenker, Eric; Watanabe, Nobuya; Sen, Fatih; Mannodi Kanakkithodi, Arun Kumar; Sternberg, Michael; Chan, Maria | We develop the FANTASTX code (Fully Automated Nanoscale To Atomistic Structure from Theory and eXperiment) to overcome the limitations of either by combining both experimental and computational data using machine learning techniques. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 398 | Machine learning for novel and improved inorganic scintillators | Talapatra, Anjana; Stanek, Christopher; Uberuaga, Blas; Pilania, Ghanshyam | This talk presents an overview of this framework, focusing on the screening of complex chemistries with high band-gaps to identify promising materials amenable to band-gap/band-edge engineering to yield custom scintillation properties. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 399 | Exploring Information Density in Crystalline and Amorphous Configurations using Deep Neural Networks | Dwaraknath, Shyam; Saidi, Wissam | We trained a DNP on the crystalline polymorphs for SiO2 from the Materials Project. | Session 30: Computational design and discovery of novel materials: Machine learning and high throughput computing |
| 400 | Low-Voltage Control of Magnetism in Fe0.49Rh0.51/0.68PbMg1/3Nb2/3O3-0.32PbTiO3 Thin Films Heterostructures | Zhao, Wenbo; Zhang, Lei; Kim, Jieun; Pesquera, David; Velarde, Gabriel; Martin, Lane | [1] Here, using 100 nm-thick 0.68PbMg 1/3Nb 2/3O 3-0.32PbTiO 3 thin-films as actuator layers, we discuss the potential for ultra-low-voltage control of magnetism in Fe 0.49Rh 0.51 thin-films via strain. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 401 | Electric-field Controllable Non-Volatile Ferroelastic Strain Response in Ferroelectrics with Thin Film Strain Engineering | Hou, Wenhui; Pena, Tara; Watson, Carla; Azizimanesh, Ahmad; Wu, Stephen | Here, we investigate the strain evolution of metal thin films deposited on (110) oriented PMN-PT surface under electric-field and temperature cycling and find that in the [-110] direction, it is strongly dependent on thin film stress. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 402 | Low-voltage Graphene/LiNbO3 memristors | Chaudhary, Pradeep; Lu, Haidong; Lipatov, Alexey; Ahmadi, Zahra; McConville, James; Sokolov, Andrei; Shield, Jeffrey; Sinitskii, Alexander; Gregg, Marty; Gruverman, Alexei | Here, we demonstrate a new approach for tuning the device resistance by modulating the conductivity of domain walls rather than changing the domain configuration. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 403 | An ultralow power magnetoelectric nonvolatile memory | Huang, Yen-Lin; Prasad, Bhagwati; Steffes, James; Lin, Chia-Ching; Gosavi, Tanay; Nikonov, Dmitri; Yang, Mengmeng; Qiu, Zi Q.; Íñiguez, Jorge; Huey, Bryan; Martin, Lane; Young, Ian; Manipatruni, Sasikanth; Ramesh, Ramamoorthy | Here we show magneto-electric switching of a memory element with a giant magnetoresistance (GMR) readout, operating at ~200 mV. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 404 | Magnetocapacitance Effect and Magnetoelectric Coupling in Type-II Multiferroics RFeWO6 (R=Ho, Dy and Tb) | Adnani Takantapeh, Moein; Gooch, Melissa; Poudel, Narayan; Wu, Hung-Cheng; Deng, Liangzi; Wu, Zheng; Chang, Chung-Kai; Salavati-fard, Taha; Lai, Yen-Chung; Yang, Hung-Duen; Grabow, Lars; Chu, Paul C. W. | In this work, we investigated the multiferroic property and magnetoelectric (ME) coupling in HoFeWO 6 with a noncentrosymmetric polar structure (space group Pna2 1). | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 405 | Negative capacitance in the hexagonal-YbFeO3 epitaxial thin films | Yun, Yu; Xu, Xiaoshan | This work, we designed a heterostructure based on the hexagonal-YbFeO 3 (h-YbFO) multiferroic thin films to study the transient NC effects. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 406 | Stability of the magnetoelectric state in Y-type hexaferrite single crystals | Kocsis, Vilmos; Nakajima, Taro; Matsuda, Masaaki; Kikkawa, Akiko; Kaneko, Yoshio; Takashima, Junya; Kakurai, Kazuhisa; Arima, Taka-hisa; Tokunaga, Yusuke; Tokura, Yoshinori; Taguchi, Yasujiro | This indicates that for applications, the stability of the multiferroic phase as well as the ME state are crucial issues, which are hard to investigate using conventional approaches. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 407 | Local probing of jerky switching dynamics in Pb(Zr0.2Ti0.8)O3 thin films | Tuckmantel, Philippe; Gaponenko, Iaroslav; Gariglio, Stefano; Agar, Joshua; Martin, Lane; Paruch, Patrycja | Here, using piezoresponse force microscopy to follow polarisation reversal at the nanoscale in two epitaxially grown Pb(Zr0.2Ti0.8)O3 thin films, we show that the probability distribution of switching event sizes follows a power law with different exponents in samples with different disorder landscapes. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 408 | 2D Semiconductor Transistors using Layered van der Waals Oxide MoO3 as High-K Gate Dielectric | Holler, Brian; Crowley, Kyle; Volkova, Halyna; Berger, Marie-Helene; Gao, Xuan | This study demonstrates that as-grown MoO 3 has a high dielectric constant, K, of approximately 35 at room temperature at low frequencies by fabricating parallel plate capacitors from these thin flakes. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 409 | First-principles investigations of ferroelectric and pyroelectric properties of HfO2 | Liu, Shi; Liu, Jian; Hanrahan, Brendan | We found that the transition from the tetragonal phase to the polar orthorhombic phase is a fast process kinetically under clamping. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 410 | Ferroelectricity in [111]-oriented epitaxially strained HfO2 from fist principles | Reyes-Lillo, Sebastian | We find that [111]-oriented epitaxial strain lowers the symmetry of the bulk cubic Fm-3m and tetragonal P4 2/nmc phases of HfO 2 to rhombohedral R-3m and monoclinic P2 1/m, respectively. | Session 31: Controlling Dielectrics and Ferroics for Devices |
| 411 | Tunneling Spectroscopy of Superconducting States in Magic-Angle Twisted Bilayer Graphene | Park, Jeong Min; Cao, Yuan; Rodan-Legrain, Daniel; Watanabe, Kenji; Taniguchi, Takashi; Jarillo-Herrero, Pablo | Here, we develop highly tunable magic-angle TBG systems with various gate geometries that allow several different tunneling transport regimes within each device. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 412 | Nature of superconductivity in highly-homogeneous twisted bilayer graphene | Saito, Yu; Ge, Jingyuan; Taniguchi, Takashi; Watanabe, Kenji; Young, Andrea | In this talk, I will report the results of transport measurements in several homogeneous twisted bilayer graphene at or near the flat band condition. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 413 | Proximity induced Josephson effect in twisted bilayer graphene near the magic angle | Zhang, Yiran; Polski, Robert; Arora, Harpreet Singh; Choi, Youngjoon; Ren, Hechen; Watanabe, Kenji; Taniguchi, Takashi; Nadj-Perge, Stevan | Though numerous models have been proposed to explain basic physics of flat bands and correlations in this system, many questions related the precise origin of insulating and superconducting states are still elusive. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 414 | On the electronic phases of magically twisted bilayer graphene | Chen, Chuan; Castro Neto, Antonio Helio; Pereira, Vitor | We explore in detail the electronic phases of a system consisting of three non-colinear arrays of coupled quantum wires, each rotated 120 degrees with respect to the next. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 415 | Interacting domain-wall network model in twisted bilayer graphene | Chou, Yang-Zhi | We show that for a range of repulsive intrawire interactions, the system is superconducting at `generic’ incommensurate fillings, with the superconductivity being `interrupted’ by an insulating phase at commensurate fillings. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 416 | Prominent Cooper Pairing Away From the Fermi Level and its Spectroscopic Signature in Twisted Bilayer Graphene | Aperis, Alex; Schrodi, Fabian; Oppeneer, Peter | We investigate phonon-mediated Cooper pairing in flat electronic band systems by solving the full-bandwidth multiband Eliashberg equations for superconductivity in magic angle twisted bilayer graphene using a realistic tight-binding model [1]. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 417 | Quantum simulation of the Hubbard model in a moiré superlattice | Mak, Kin Fai | In this talk, I will discuss a recent experimental realization of the two-dimensional triangular lattice Hubbard model in angle-aligned WSe 2/WS 2 bilayers, which form moiré superlattices because of the difference in lattice constant between the two 2D materials. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 418 | Imaging Viscous Flow of the Dirac Fluid in Graphene Using a Quantum Spin Magnetometer | Ku, Mark; Zhou, Tony; Li, Qing; Shin, Young; Shi, Jing; Burch, Claire; Zhang, Huiliang; Casola, Francesco; Xie, Yonglong; Pierce, Andrew; Taniguchi, Takashi; Watanabe, Kenji; Kim, Philip; Yacoby, Amir; Walsworth, Ronald | In this work [1], we directly image viscous Dirac fluid flow at room temperature via measurement of the associated stray magnetic field. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 419 | Mott insulation and superconductivity in the cluster Hubbard model for magic-angle twisted bilayer graphene | Huang, Shin-Ming; Huang, Yi-Ping; Lee, Ting-Kuo | Owing to the extended figure of Wannier orbitals, we study the two-orbital cluster Hubbard model with spin-valley fourfold degeneracy, focusing around half filling of valence bands below the neutrality point. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 420 | Chiral symmetry breaking induced gap and flat band in a correlated graphene | Bao, Changhua; Zhang, Hongyun; Luo, Laipeng; Zhou, Shaohua; Li, Qian; Yao, Wei; Zhou, Shuyun | Here I will present our recent experimental work on graphene with large CSB induced gap. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 421 | Phonon-mediated superconductivity in graphene and hexagonal boron nitride | Thingstad, Even; Kamra, Akashdeep; Wells, Justin; Sudbo, Asle | We provide further insight by studying superconductivity in doped monolayer graphene based on intrinsic phonon modes and solving the gap equation using a detailed model for the effective attraction based on electron tight binding and phonon force constant models. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 422 | Ultrafast dynamics of electron-phonon coupling in correlated graphene revealed by time- and angle-resolved photoemission spectroscopy | Zhang, Hongyun; Bao, Changhua; Zhou, Shaohua; Luo, Laipeng; Li, Qian; Zhou, Shuyun | Here, by using time- and angle-resolved photoemission spectroscopy, we directly observe multiple electron-phonon coupling and ultrafast dynamics in correlated graphene. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 423 | Gate tunable exciton superfluid and topological phases in van der Waals heterobilayer | Zhu, Qizhong; Tu, Wei-Yuan; Tong, Qingjun; Sun, Huazheng; Wang, Yong; Yao, Wang | Van der Waals heterostructures of 2D materials provide a powerful approach toward engineering various quantum phases of matter. | Session 32: Correlated Phases in Moire bilayers and Monolayer graphene |
| 424 | Honey, I Shrunk the Synchrotron: Electron Microscopy in Condensed Matter Physics | Idrobo, Juan | In this talk, I will present our recent experimental results using the latest generation of monochromated aberration-corrected scanning and transmission electron microscopes (STEM). | Session 33: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 425 | 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 33: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 426 | 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 33: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 427 | 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 33: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 428 | Nanoscale quantum sensing of quantum materials through a single spin magnetometer | Du, Chunhui | We introduce single spin magnetometry based on nitrogen-vacancy (NV) centers in diamond as a new measurement platform to locally probe the magnetic properties of quantum materials with a nanoscale spatial resolution. | Session 33: DMP Past Chair’s Symposium: Tools That Explore Materials Physics |
| 429 | David Adler Lectureship Award Talk: 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 34: DMP Prize Session |
| 430 | James C. McGroddy Prize Talk: Progress in high-temperature conventional superconductivity | Eremets, Mikhail | We will present recent studies on YHx and other compounds that are considered as potential room-temperature superconductors. | Session 34: DMP Prize Session |
| 431 | Edward A. Bouchet Award Talk: Controlling Dissipation in Superconductors: the Oxymoron that Leads to New Superconducting Phases and Transitions | Mason, Nadya | In particular, I will show how superconductivity is established in granular S-N systems, how metallic states appear in arrays of S-N systems as the normal metal fraction is increased, and how magnetic fields can be used to control a variety of dissipative phase transitions. | Session 34: DMP Prize Session |
| 432 | APS Medal for Exceptional Achievement in Research: The Metal-Insulator Transition in Strongly Interacting Electron Systems in Two Dimensions | Sarachik, Myriam | In this talk I will give a thumbnail history of research on the 2D metal-insulator transition, the debate concerning whether a metallic phase exists in two dimensions, and whether this MIT is a quantum phase transition, as claimed by many (including me). | Session 34: DMP Prize Session |
| 433 | IUPAP Award Talk | Young, Andrea | IUPAP Award Talk | Session 34: DMP Prize Session |
| 434 | Electrical and optical control of single spins in a silicon carbide semiconductor device | Anderson, Christopher; Bourassa, Alexandre; Miao, Kevin; Wolfowicz, Gary; Mintun, Peter; Crook, Alexander; Abe, Hiroshi; Ul-Hassan, Jawad; Son, Nguyen; Ohshima, Takeshi; Awschalom, David | We focus on these photodynamics and demonstrate deterministic and optimized charge control of the defect, allowing for charge state stabilization and electrical gating of single photon emission. | Session 35: Defects and Dopants in Bulk Materials |
| 435 | Jahn-Teller Effects in Group IV Quantum Defects in Diamond | Ciccarino, Christopher; Flick, Johannes; Trusheim, Matthew; Narang, Prineha | In particular, we outline the dynamic and product Jahn-Teller (pJT) effects expected in these defect systems, including their potential impact on zero phonon line energetics and spin-orbit coupling. | Session 35: Defects and Dopants in Bulk Materials |
| 436 | Group III Defects in Diamond for Quantum Information Applications | Harris, Isaac; Ciccarino, Christopher; Trusheim, Matthew; Flick, Johannes; Englund, Dirk; Narang, Prineha | Here, we discuss theoretical and experimental results for a new class of color centers, the group III vacancy complexes in diamond, and in particular the negatively-charged gallium vacancy center. | Session 35: Defects and Dopants in Bulk Materials |
| 437 | First-principles characterization of nitrogen-related spin-defects in 4H- and 6H-SiC | Zhu, Yizhi; Galli, Giulia | In order to analyze the robustness of our results, we conducted sensitivity analysis to establish the effect of pseudopotentials, density functionals and optimized atomistic structures on the computed electronic and spectroscopic properties of the defects. | Session 35: Defects and Dopants in Bulk Materials |
| 438 | Vanadium spin qubits as telecom quantum emitters in silicon carbide | Wolfowicz, Gary; Anderson, Christopher; Diler, Berk; Poluektov, Oleg; Heremans, Joseph; Awschalom, David | Here we create and isolate single vanadium dopants in silicon carbide (SiC) with emission in the O-band (~1300 nm) and with brightness allowing cavity-free detection, in a wafer scale CMOS-compatible material [1]. | Session 35: Defects and Dopants in Bulk Materials |
| 439 | Finite-size and Surface effects: Deep Defects in Nanostructured SiC | Joshi, Tamanna; Dev, Pratibha | In our work, we investigate these finite size effects by studying the properties of silicon vacancies with different charge states in 2H-SiC (wurtzite) nanowires. | Session 35: Defects and Dopants in Bulk Materials |
| 440 | Formation and migration of vacancies in SiC | Lee, Elizabeth; De Pablo, Juan; Galli, Giulia | In particular, we used a combination of enhanced sampling methods (https://github.com/MICCoM/SSAGES-public) coupled with classical Molecular Dynamics, and Density Functional Theory to investigate the defect electronic properties. | Session 35: Defects and Dopants in Bulk Materials |
| 441 | Coherent control and high-fidelity readout of chromium ions in commercial silicon carbide | Diler, Berk; Whiteley, Samuel; Anderson, Christopher; Wolfowicz, Gary; Wesson, Marie; Bielejec, Edward; Heremans, Joseph; Awschalom, David | In this work [1], we study the formation Cr 4+ in a commercial SiC substrate through implantation and annealing, enabling optical and coherent spin characterization. | Session 35: Defects and Dopants in Bulk Materials |
| 442 | Decoherence of diamond NV ensembles with varying nitrogen spin concentration: a cluster expansion study | Park, Huijin; Lee, Junghyun; Lee, Sang-Yun; Seo, Hosung | In this study, we aim at the systematic theoretical investigation on the P1-driven decoherence of NV ensembles with varying P1 concentrations from 1ppm to 100ppm. | Session 35: Defects and Dopants in Bulk Materials |
| 443 | Dynamics of Silicon-Vacancy Color Center in Nanodiamonds | Jia, Chunjing; Tzeng, Yan-Kai; Lin, Yu; Devereaux, Thomas; Chu, Steven | In this talk, we are going to present our studies to unravel this problem. | Session 35: Defects and Dopants in Bulk Materials |
| 444 | Study of the Structure-property Relationship in Diamond (100), (110) and (111) Surfaces | Gomez, Hector; Groves, Michael; Neupane, Mahesh | Using GPAW, a density-functional theory (DFT) and the AutoNEB package, a stepwise surface reconstruction for diamond (111) and (100) was modeled. | Session 35: Defects and Dopants in Bulk Materials |
| 445 | The Spin-Flip Bethe-Salpeter Equation approach, and applications to molecular magnets and defects in solids for quantum information | Barker, Bradford; Strubbe, David | Spin-flip time-dependent density-functional theory (TDDFT) has shown moderate successes in describing their energies, as well as their Heisenberg exchange coupling constants. | Session 35: Defects and Dopants in Bulk Materials |
| 446 | NV-color centers in nanodiamond as a photon emitter embedded in whispering-gallery-mode optical resonator | Cho, Sungwan; Yildiz, Muhammed; Do, In Hwan; Jung, Dong-In; Shim, Jung Hyun; Hong, Ki Seok; Lim, Hee Jin; Lee, Jae Hoon; Hong, Hyun Gyu; Yoon, Jung Bae; Lee, Dong Hun; Lee, Hansuek | Here, we present a novel approach to fabricate high-Q optical Whispering-Gallery-Mode resonator comprising NV-color center. | Session 35: Defects and Dopants in Bulk Materials |
| 447 | High-Q Nanophotonic Resonators on Diamond Membranes using Atomic Layer Deposition TiO2 | Butcher, Amy; Guo, Xinghan; Shreiner, Robert; Hao, Kai; High, Alexander | In this work, we fabricated ring resonators and 1D photonic crystal cavities with quality factors exceeding 10 4 and demonstrated our platform’s potential for quantum networking applications on diamond. | Session 35: Defects and Dopants in Bulk Materials |
| 448 | Single crystal diamond membranes for quantum networking and sensing | Guo, Xinghan; delegan, nazar; Butcher, Amy; Awschalom, David; Heremans, Joseph; High, Alexander | Herein we will present the fabrication steps in detail, including He + implantation, CVD overgrowth, electrochemical etching, flipping, transfer, and backside etching. | Session 35: Defects and Dopants in Bulk Materials |
| 449 | Single-shot readout of 171Yb:YVO ions embedded in a nanophotonic cavity | Kindem, Jonathan; Ruskuc, Andrei; Bartholomew, John; Rochman, Jake; Huan, Yan Qi; Faraon, Andrei | Here we present the initialization, coherent manipulation, and readout of individual ytterbium-171 ions embedded in a nanophotonic cavity fabricated directly in the yttrium orthovanadate (YVO) host crystal. | Session 35: Defects and Dopants in Bulk Materials |
| 450 | Spin dynamics of 171Yb:YVO ions embedded in a nanophotonic cavity | Ruskuc, Andrei; Kindem, Jonathan; Bartholomew, John; Rochman, Jake; Huan, Yan Qi; Faraon, Andrei | This talk focuses on ground state spin dynamics. | Session 35: Defects and Dopants in Bulk Materials |
| 451 | An in-situ single photon source detection platform for deterministic nanometer resolution ion implantation | Titze, Michael; Hooghan, Kulturansingh; Htoon, Han; Bielejec, Edward | We have developed focused ion beam implantation using our nanoImplanter (nI) which allows spatial control to <50 nm and implantation down to single impurity atoms using counted ion implantation. | Session 35: Defects and Dopants in Bulk Materials |
| 452 | Introduction of spin centers in single crystals of Ba2CaWO6-δ | Sinha, Mekhola; Pearson, Tyler; Scheie, Allen; Reeder, Timothy; Vivanco, Hector; Freedman, Danna; Phelan, William; McQueen, Tyrel | We report the coherence properties of W 5+ spin centers in Ba 2CaWO 6-δ generated by oxygen vacancies. | Session 35: Defects and Dopants in Bulk Materials |
| 453 | Purcell Enhancement of a Cavity-Coupled Single Spin Defect in Silicon Carbide | Crook, Alexander; Anderson, Christopher; Miao, Kevin; Bourassa, Alexandre; Lee, Hope; Bayliss, Sam; Bracher, David; Zhang, Xingyu; Abe, Hiroshi; Ohshima, Takeshi; Hu, Evelyn; Awschalom, David | Here we present the Purcell enhancement of a single divacancy coupled to a photonic crystal cavity. | Session 35: Defects and Dopants in Bulk Materials |
| 454 | Engineering Light-Hole Quantum States in an Optically Active Group IV Low Dimensional System | Attiaoui, Anis; Assali, Simone; Moutanabbir, Oussama | To harness these largely unexplored advantages of LH states, we present a new low-dimensional system consisting of highly-strained Ge quantum well (QW) grown on silicon wafers using GeSn as barriers. | Session 35: Defects and Dopants in Bulk Materials |
| 455 | First-principles theory of highly correlated electronic states in semiconductor spin qubits | Ma, He; Govoni, Marco; Galli, Giulia | We present a quantum embedding theory to describe highly correlated electronic states of point defects that are not addressable by conventional density functional theory. | Session 35: Defects and Dopants in Bulk Materials |
| 456 | Electrically driven optical interferometry with spins in SiC | Miao, Kevin; Bourassa, Alexandre; Anderson, Christopher; Whiteley, Samuel; Crook, Alexander; Bayliss, Sam; Wolfowicz, Gary; Thiering, Gergö; Udvarhelyi, Péter; Ivady, Viktor; Abe, Hiroshi; Ohshima, Takeshi; Gali, Adam; Awschalom, David | Here, we demonstrate electrically driven coherent quantum interference in the optical transition of single, basally oriented divacancies (VVs) in commercially available 4H silicon carbide [3]. | Session 35: Defects and Dopants in Bulk Materials |
| 457 | Controlling Number of Dopants per Site in Si:P Quantum Devices | Wyrick, Jonathan; Wang, Xiqiao; Kashid, Ranjit; Namboodiri, Pradeep; Fei, Fan; Silver, richard | We present results from a single-atom transistor and few-atom cluster transistors demonstrating the effect that the number of dopants per site has on the energy spectrum of these devices, with the important implication that for many applications of interest it will be necessary to control this parameter with absolute precision. | Session 35: Defects and Dopants in Bulk Materials |
| 458 | Tracking interfacial disorder in SiGe qubit material | Pena, Luis; Koepke, Justin; Bussmann, Ezra | Theory predicts quantum dot electrons interact with interface atomic-scale disorder, perturbing energetics, creating new potentially useful states, and adding complexity that could dictate viability of some future qubit technologies. | Session 35: Defects and Dopants in Bulk Materials |
| 459 | Device development and characterization of Er doped epitaxial Y2O3 on Silicon platform | Singh, Manish Kumar; Prakash, Abhinav; Wolfowicz, Gary; Huang, Yizhong; Wicker, Christina; Dibos, Alan; Wen, Jianguo; Rajh, Tijana; Awschalom, David; Zhong, Tian; Guha, Supratik | Using molecular beam epitaxy (MBE), we demonstrate the growth and characterization of high quality single crystal thin films of Er:Y2O3 on Si 111 and Si 100. | Session 35: Defects and Dopants in Bulk Materials |
| 460 | Coherent driving of quantum spins via electrically controlled nonlinear magnetization precessions in quantum-classical spin hybrids | Rustagi, Avinash; Kajale, Shivam; Upadhyaya, Pramey | Here, we propose to utilize a novel dynamics regime where electrically controlled nonlinear magnetization precessions of a nanomagnet [Nature materials 11, 39 (2012)] can be used to drive the quantum spin to arbitrary quantum states over the Bloch sphere. | Session 35: Defects and Dopants in Bulk Materials |
| 461 | Strain effects on electronic properties of diamond surfaces | Neupane, Mahesh; Birdwell, A.; Ruzmetov, Dmitry; Crawford, Kevin; Shah, Pankaj; Weil, James; Ivanov, Tony | Motivated by this, we investigated the effect of biaxial in-plane strain on the electronic properties and carrier dynamics of hydrogenated diamond surfaces (100 and 110) using first principle method. | Session 35: Defects and Dopants in Bulk Materials |
| 462 | Covalent Quantum Defects of Carbon Nanotubes: A New Material for Quantum Information Science | Htoon, Han | In this talk, I will provide a brief over view on our recent accomplishments in understanding and controlling quantum optical properties of this new material system. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 463 | Carrier recombination mechanisms at quantum point defects in wide band gap two-dimensional materials | Smart, Tyler; Wu, Feng; Xu, Junqing; Ping, Yuan | In order to address these concerns, we developed first-principles methods to calculate the radiative and nonradiative recombination rates at defects in 2D materials, using h-BN as a prototypical example. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 464 | Curvature-driven atomic localization and dipole alignment of quantum emitters in h-BN | Yim, Donggyu; Yu, Mihyang; Noh, Gichang; Lee, Jieun; Seo, Hosung | In this talk, we combine first-principles theory and experiment to investigate the intimate relation between curvature in h-BN and atomic localization of SPEs. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 465 | Excitons and Radiative Lifetimes at Point Defects in Hexagonal Boron Nitride from First Principles | Gao, Shiyuan; Chen, Hsiao-Yi; Bernardi, Marco | Previous theoretical work has proposed candidate atomic structures for these localized emitters using density-functional theory (DFT) calculations, which focused on the defect formation energy, symmetry, and single-particle electronic transitions. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 466 | Ab initio theory of negatively charged boron vacancy qubit in hBN | Ivady, Viktor; Barcza, Gergely; Thiering, Gergö; Li, Song; Hamdi, Hanen; Legeza, Örs; Chou, Jyh Pin; Gali, Adam | We report on ab initio analysis of the correlated electronic structure of this center by density matrix renormalization group and Kohn-Sham density functional theory methods. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 467 | Boron Dangling Bonds as Single Photon Emitters in Hexagonal Boron Nitride | Turiansky, Mark; Alkauskas, Audrius; Bassett, Lee; Van de Walle, Chris | In this work, we employ hybrid density functional theory to demonstrate that the properties of boron dangling bonds are consistent with the experimental reports. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 468 | Influence of the environment on the coherence properties of spin-defects in low-dimensional solids and nanostructures: a computational study | Onizhuk, Mykyta; Ye, Meng; Galli, Giulia | We present a computational study aimed at understanding environmental effects on coherent lifetimes of spin-defects. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 469 | Carbon dimers as the source of 4.1 eV luminescence in hexagonal boron nitride | Mackoit-Sinkeviciene, Mazena; Maciaszek, Marek; Van de Walle, Chris; Alkauskas, Audrius | We propose that the carbon dimer, C B–C N, gives rise to this ubiquitous narrow luminescence band. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 470 | Gate-defined quantum dots in monolayer and bilayer WSe2: Part I, Fabrication | Stacy, Jeb; Davari Dolatabadi, Shiva; Mercado Tejerina, Alejandro; Tull, Jeremy; Basnet, Rabindra; Pandey, Krishna; Nabi, Md; Watanabe, Kenji; Taniguchi, Takashi; Hu, Jin; Churchill, Hugh | In this presentation, we discuss design considerations and implementations for the fabrication of ~100 nm diameter gate-defined, p-type quantum dots in monolayer and bilayer WSe 2. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 471 | Gate-defined quantum dots in monolayer and bilayer WSe2: Part II, Measurement | Davari Dolatabadi, Shiva; Stacy, Jeb; Mercado Tejerina, Alejandro; Tull, Jeremy; Basnet, Rabindra; Pandey, Krishna; Nabi, Md; Watanabe, Kenji; Taniguchi, Takashi; Hu, Jin; Churchill, Hugh | In this presentation, we discuss low-temperature electronic transport measurements of p-type gate-defined quantum dots in monolayer and bilayer WSe 2. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 472 | A carbon dimer defect as a spin qubit candidate in hexagonal boron nitride: an ab-initio study | Bhang, JooYong; Yim, Donggyu; Ma, He; Galli, Giulia; Seo, Hosung | In this talk, we propose a carbon dimer(C 2) defect as a promising candidate of optically active spin qubit in h-BN. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 473 | Ab initio design and control of quantum emitters in low-dimensional materials | Chakraborty, Chitraleema; Ciccarino, Christopher; Narang, Prineha | Our work presents a pathway for maximizing the optical efficiency of designer quantum emitters in low-dimensional systems and provides a deterministic choice for defect creation at the atomic scale 3. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 474 | Mie Resonant Dielectric Metastructure based Quantum Optical Circuits Integrated with Single Photon Source: A new paradigm for Quantum Information Processing | Chattaraj, Swarnabha; Zhang, Jiefei; Lu, Siyuan; Madhukar, Anupam | In this talk we present FEM based simulation and design of such SPS-LMUs that result in two types of entanglement over large on-chip distances: (1) path-entanglement via interference of photons from distinct SPSs, and (2) emergence of coherence and entanglement via direct photon-mediated long-range coupling- resulting in super-radiance with ~2-fold decay rate enhancement of the coupled SPSs[3]. | Session 36: Defects and Dopants in Low Dimensional Materials |
| 475 | Defect Spectroscopy of Ga2O3 | Ringel, Steven; Arehart, Aaron; Ghadi, Hemant; McGlone, Joseph; Farzana, Esmat; Speck, James; Mauze, Akhil; Rajan, Siddharth; Kalarickal, Nidhin; Xia, Zhanbo | This presentation focuses on the ongoing investigation of defect states in the Ga2O3 bandgap using a range of defect spectroscopy methods that enable comprehensive characterization of deep level defects across the entire ~ 4.8 eV bandgap. | Session 37: Defects in Gallium Oxide and Nitride |
| 476 | Ab initio studies on segregation of n-type dopants and vacancies near beta-Ga2O3(010) surface | Wang, Jingyang; Clancy, Paulette | Using density functional theory, we conducted a comprehensive study on the thermodynamic preferrence of common n-type dopants (Si_Ga, Ge_Ga, Sn_Ga) and intrinsic defects (V_Ga, V_O) both near the (010)-surface and in the bulk of Ga2O3. | Session 37: Defects in Gallium Oxide and Nitride |
| 477 | Electronic properties of the Ga2O3-Fe2O3 system | Khalid, Shoaib; Sabino, Fernando; Janotti, Anderson | Here we present results for the electronic structure of Fe 2O 3 and Ga 2O 3 in both monoclinic and corundum phases using different exchange correlation functionals. | Session 37: Defects in Gallium Oxide and Nitride |
| 478 | Unusual Formation of Point Defects and Their Complexes in Ultra-wide Band Gap Beta-Ga2O3 | Johnson, Jared; Chen, Zhen; Varley, Joel; Jackson, Christine; Farzana, Esmat; Arehart, Aaron; Huang, Hsien-Lien; Ringel, Steven; Van de Walle, Chris; Muller, David; Hwang, Jinwoo | We present the first direct microscopic observation of the unusual formation of interstitial-divacancy complexes within beta-Ga2O3 lattice using atomic resolution scanning transmission electron microscopy. | Session 37: Defects in Gallium Oxide and Nitride |
| 479 | Donor and acceptor properties in Ga2O3 polymorphs | Lyons, John; Wickramaratne, Darshana; Varley, Joel | In this work, we evaluate the properties of acceptor and donor dopants in Ga 2O 3 polymorphs using first-principles calculations based on hybrid density functional theory. | Session 37: Defects in Gallium Oxide and Nitride |
| 480 | Optical Properties of Acceptor Impurities in Ga2O3 | Chatratin, Intuon; Sabino, Fernando; Reunchan, Pakpoom; Janotti, Anderson | We constructed configuration coordinate diagrams to determine the absorption and emission energies that can be compared with the optical absorption and photoluminescence measurements. | Session 37: Defects in Gallium Oxide and Nitride |
| 481 | Transition levels for impurities in β-Ga2O3 | Bhandari, Suman; Zvanut, Mary | Transition levels for impurities in β-Ga2O3 | Session 37: Defects in Gallium Oxide and Nitride |
| 482 | Bismuth-alloyed Ga2O3 as a novel p-type transparent conducting oxide | Cai, Xuefen; Sabino, Fernando P.; Janotti, Anderson; Wei, Suhuai | We show that dilute (Bi xGa 1-x) 2O 3 alloys could be good candidates for novel p-type transparent conducting oxide that will create new opportunities in Ga 2O 3-based device design. | Session 37: Defects in Gallium Oxide and Nitride |
| 483 | Direct Imaging on Strain Relaxation of MBE-grown Single Phase alpha-(Al,Ga)2O3 on m-sapphire Substrate in Atomic Resolution Using Scanning Transmission Electron Microscopy | Chang, Celesta; Jinno, Riena; Jena, Debdeep; Xing, Huili; Muller, David | Here, we show the relaxation mechanism of such films by performing strain analysis with scanning transmission electron microscopy (STEM). | Session 37: Defects in Gallium Oxide and Nitride |
| 484 | Ultrafast Optical Measurement of Defect Dynamics in β-Ga2O3 using Supercontinuum Pump-Probe Spectroscopy. | Singh, Arjan; Koksal, Okan; Tanen, Nicholas; Jena, Debdeep; Xing, Huili; Rana, Farhan | In this work, we use optical pump-probe spectroscopy that employs a supercontinuum pulse to probe the defects and their ultrafast dynamics in a wide energy interval within the material bandgap. | Session 37: Defects in Gallium Oxide and Nitride |
| 485 | X-ray diffraction studies of GaN p-i-n structures for high power electronics | Zimmerman, Alexandra; He, Jiaheng; Cheng, GuanJie; Del Gaudio, Davide; Occena, Jordan; Naab, Fabian; Nami, Mohsen; Li, Bingjun; Han, Jung; Goldman, Rachel | In this work, we examine the p-i interface of a series of GaN p-i-n structures prepared with and without ex-situ ambient exposure and/or chemical etching. | Session 37: Defects in Gallium Oxide and Nitride |
| 486 | Influence of interfacial defects on the electronic states at GaN p-i-n diode interfaces | Cheng, GuanJie; He, Jiaheng; Zimmerman, Alexandra; Del Gaudio, Davide; Naab, Fabian; Nami, Mohsen; Li, Bingjun; Han, Jung; Goldman, Rachel | Here, we report on the influence of regrowth processing steps on interfacial defects and their electronic signatures. | Session 37: Defects in Gallium Oxide and Nitride |
| 487 | Study of carbon-related point defects in C-doped GaN using photo-induced electron paramagnetic resonance spectroscopy | Paudel, Subash; Zvanut, Mary; Bockowski, Michal | We used photo-induced electron paramagnetic resonance (EPR) to study point defects in mm thick free-standing 10 17-10 19 cm -3 C-doped GaN. | Session 37: Defects in Gallium Oxide and Nitride |
| 488 | Phase change material programmable visible photonics | Simpson, Robert; Lu, Li; Ning, Jing; Martinez, Jose; Poh, Alyssa; Parikshit, Moitra; Mass, Tobias; Vytautas_Valuckas, Vytautas; Paniagua, Ramon; Kuznetsov, Arseniy | We will discuss how phase change materials can be used in visible photonics. | Session 38: Defects in Oxides and Chalcogenides |
| 489 | Electron mobility in crystalline and amorphous metal-oxide semiconductors | Evangelista, Igor; Janotti, Anderson | Here we investigate the microscopic origin of this intriguing effect. | Session 38: Defects in Oxides and Chalcogenides |
| 490 | Amorphous Oxide Semiconductors: role of disorder and composition in defect formation, carrier generation, and transport properties | Medvedeva, Julia | In this talk, complex deposition-structure-property relationships in several prototype AOSs are discussed. | Session 38: Defects in Oxides and Chalcogenides |
| 491 | Structural Dynamics in Amorphous Oxide Semiconductors and Its Role on Defect Formation and Transport | Burris, Corey; Medvedeva, Julia | In this work, ab-initio molecular dynamics simulations are combined with accurate density-functional calculations to study time- and temperature-dependent characteristics of defects with different formation energies and degree of localization in amorphous InOx . | Session 38: Defects in Oxides and Chalcogenides |
| 492 | Structure and properties of amorphous SrTiO3: a first principles study | Zhuravlev, Ivan; Medvedeva, Julia | Here we employ ab-initio molecular dynamics liquid-quench simulations and accurate density-functional calculations to understand how the local and medium-range structural characteristics change upon amorphization in STO. | Session 38: Defects in Oxides and Chalcogenides |
| 493 | Hydrogen doping of crystalline/amorphous In2O3 interface: the structure and electronic properties. | Sharma, Kapil; Medvedeva, Julia | In this work, amorphous/crystalline In 2O 3 Interface with >100 initial locations of H radical is investigated using ab-initio molecular dynamics and density functional calculations. | Session 38: Defects in Oxides and Chalcogenides |
| 494 | Thermoelectric properties of Pb2-xYxRu2O7-z pyrochlore | Akhbarifar, Sepideh; Lutze, Werner; Pegg, Ian | This work aims to study the respective properties of lead ruthenate (Pb 2Ru 2O 6.5) doped with yttrium oxide in the temperature range of 25 to 300°C. Lead ruthenate has a defect pyrochlore crystal structure and has metal-like electrical conductivity. | Session 38: Defects in Oxides and Chalcogenides |
| 495 | Role of defects in photocatalytic water splitting: Monodoped vs codoped SrTiO3 | Kumar, Manish; Bhattacharya, Saswata | We address the role of monodoping of a metal (Mn) and a non-metal (N), as well as their codoping in SrTiO 3 for photocatalytic water splitting using state of the art density functional theory and ab initio atomistic thermodynamics. | Session 38: Defects in Oxides and Chalcogenides |
| 496 | Rutile GeO2: an ultra-wide-band-gap semiconductor with ambipolar doping | Chae, Sieun; Mengle, Kelsey; Paik, Hanjong; Lee, Jihang; Heron, John; Kioupakis, Emmanouil | We identify Sb Ge, As Ge, and F O as possible donors with low ionization energies and propose growth conditions to avoid charge compensation by native acceptor-type defects. | Session 38: Defects in Oxides and Chalcogenides |
| 497 | Quasiparticle Properties of Sulfur Doped SrTiO3 | Lopez-Candales, Gabe; Zhang, Peihong | In this work, we report GW quasiparticle calculations of the electronic properties of sulfur doped of SrTiO3 using a recently developed accelerated GW approach [4] that allows efficient GW calculations for large system. | Session 38: Defects in Oxides and Chalcogenides |
| 498 | Defect physics in rare-earth doped wide band-gap materials | Hoang, Khang | In this talk, we present a hybrid density-functional study of the interaction between RE dopants (Er, Eu, Dy, etc.) and host materials (GaN and SrAl 2O 4), including intrinsic point defects and other impurities that may be present in the host materials. | Session 38: Defects in Oxides and Chalcogenides |
| 499 | Tuning the Transport Properties of Artificial Synapses: A DFT-Supported Experimental Approach | DAS, DIP; Barman, Arabinda; Sarkar, Pranab Kumar; Hubner, Rene; Kanjilal, Dinakar; Johari, Priya; Kanjilal, Aloke | Tuning the Transport Properties of Artificial Synapses: A DFT-Supported Experimental Approach | Session 38: Defects in Oxides and Chalcogenides |
| 500 | Hot-electron mediated ion diffusion in semiconductors for ion-beam nanostructuring | Lee, Cheng-Wei; Schleife, Andre | Ion-beam-based techniques are widely utilized to synthesize, modify, and characterize semiconductors at the nanoscale. | Session 38: Defects in Oxides and Chalcogenides |
| 501 | Defects in Chalcogenide Compound Semiconductors for Photovoltaics | Rockett, Angus | The characterization methods discussed include scanning tunneling microscopy, nuclear magnetic resonance, and capacitance methods including scanning microwave impedance microscopy. | Session 39: Defects: Structure and Strain 1 |
| 502 | Does lattice expansion really occur in defected low-temperature GaAs? | Escano, Mary Clare; Nguyen, Tien Quang; Kasai, Hideaki; Tani, Masahiko | We propose that the observed expansion maybe due to the increased bonds near the defect. | Session 39: Defects: Structure and Strain 1 |
| 503 | Off-centered Pb Interstitials in PbTe | Park, Sungjin; Ryu, Byungki | So we assumed Pb interstitial (Pb Int) as the major defect in PbTe instead V Te because it not only exhibited the second-lowest formation energy, but also could be responsible for the lattice parameter increase. | Session 39: Defects: Structure and Strain 1 |
| 504 | Quantifying Cation Disorder in ZnGeP2Thin Films Using Resonant Energy X-ray Diffraction | Schnepf, Rekha; Levy-Wendt, Ben; Tellekamp, Brooks; Ortiz, Brenden; Melamed, Celeste; Schelhas, Laura; Stone, Kevin; Toney, Michael; Toberer, Eric; Tamboli, Adele | In this work, we investigate two different methods to quantify cation ordering in ZnGeP 2thin films: a stretching parameter calculated from lattice constants (c/a), and an order parameter determined from the cation site occupancies (S). | Session 39: Defects: Structure and Strain 1 |
| 505 | Phonon Dispersion in Anisotropic Dilute Alloys by Weighted Dynamical-Matrix Approach | Aziziha, Mina; Akbarshahi, Saeed; Ghosh, Sayandeep; Pramanik, Prativa; Lewis, James; Romero, Aldo; Pittala, Suresh; Thota, Subhash; Seehra, Mohindar; Johnson, Matthew | We propose weighted dynamical-matrix (WDM) approach for calculating optical phonon spectra that is applicable to such complex alloys for a large range of alloying elements. | Session 39: Defects: Structure and Strain 1 |
| 506 | Simulations of Nitrogen Incorporation into GaAsN Alloys: The Role of Lattice Relaxation | Oliphant, Emily; Goldman, Rachel; Qi, Liang; Jen, Timothy; Tsui, Albert; Chowdhury, Drimik; Wang, Yongqiang | Here, we utilize density functional theory to compute minimum energy positions of NAs and surrounding neighbors. | Session 39: Defects: Structure and Strain 1 |
| 507 | Diffusion of Acceptor Dopants in Atomically Precise Devices | Ivie, Jeffrey; Anderson, Evan; Schmucker, Scott; Tracy, Lisa; Campbell, DeAnna; Scrymgeour, David; Katzenmeyer, Aaron; Mendez, Juan; Lu, Ping; Gao, Xujiao; Ward, Dan; Bussmann, Ezra; Lu, Tzu-Ming; Misra, Shashank | Here, we present our work in understanding the diffusion processes of acceptor dopants during CMOS compatible AP processing, which demonstrates highly counterintuitive behavior compared to donor dopants. | Session 39: Defects: Structure and Strain 1 |
| 508 | p-Type Doping of Pyrite FeS2 | Voigt, Bryan; Moore, William; Ray, Debmalya; Manno, Michael; Jeremiason, Jeff; Gagliardi, Laura; Aydil, Eray; Leighton, Chris | Here, we demonstrate p-doping by introducing phosphorus (P) during growth. | Session 39: Defects: Structure and Strain 1 |
| 509 | Insulator-Metal Transition in Co-Doped Pyrite FeS2 Single Crystals | Das, Bhaskar; Voigt, Bryan; Maiti, Moumita; Moore, William; Manno, Michael; Aydil, Eray; Leighton, Chris | In this work the problem of surface conduction is circumvented via a contacting scheme that provides access to the bulk, enabling wide- T-range transport studies of Co-doped FeS 2 single crystals. | Session 39: Defects: Structure and Strain 1 |
| 510 | Toward Deterministic Doping of Silicon via Dopant Containing Homopolymer | Perego, Michele; Seguini, Gabriele; Arduca, Elisa; Nomellini, Andrea; Caruso, Francesco; Sparnacci, Katia; Antonioli, Diego; Gianotti, Valentina; Chiarcos, Riccardo; Laus, Michele | In this talk, we will review our results on this topic providing preliminary data on the development of a deterministic doping strategy based on self-assembly materials. | Session 39: Defects: Structure and Strain 1 |
| 511 | Epitaxial growth, structure, and properties of MgZrN2, an emerging nitride semiconductor | Bauers, Sage; Mangum, John; Perkins, John; Lany, Stephan; Zakutayev, Andriy | This talk will focus on Mg xZr 2-xN 2. | Session 39: Defects: Structure and Strain 1 |
| 512 | Proton radiation-induced enhancement of conductivity of composite amorphous/nanocrystalline silicon thin films | Razieli, Zvie; Bosch, Nathan; Baby, Lagy; Stolik Valor, Lis; Yohay, Rachel; Rusack, Roger; Kakalios, James | Proton radiation-induced enhancement of conductivity of composite amorphous/nanocrystalline silicon thin films | Session 39: Defects: Structure and Strain 1 |
| 513 | Impurity diffusion induced dynamic electron donors in semiconductors | Liu, Wen-Hao; Luo, Jun-Wei; Li, Shu-Shen; Wang, Lin-Wang | Here, we present that the diffusion process in semiconductors can involve nonadiabatic electron excitations, rending it to be a more complicated process. | Session 39: Defects: Structure and Strain 1 |
| 514 | Dynamic Dark-Field X-ray Microscopy to Probe Mesoscale Defects and their Dynamics | Dresselhaus-Cooper, Leora | I extend DFXM to study structural dynamics, resolving how material defects show how crystals respond disturbances in their surroundings. | Session 40: Defects: Structure and Strain 2 |
| 515 | High-throughput identification of point defects in SiC | Davidsson, Joel; Ivady, Viktor; Armiento, Rickard; Abrikosov, Igor | We present the results from the workflow for various vacancy configurations in 4H-SiC. | Session 40: Defects: Structure and Strain 2 |
| 516 | Theoretical Investigations of the Hyperfine Coupling in Group IV-Vacancy Centers in Diamond Using Hybrid Density Functional Theory | Kuate Defo, Rodrick; Kaxiras, Efthimios; Richardson, Steven | 1,2 In this work we use density-functional theory (DFT) with the HSE06 exchange functional to compute the hyperfine tensors of several paramagnetic Group IV-vacancy centers in diamond and we compare our results with other experimental and theoretical results where available. | Session 40: Defects: Structure and Strain 2 |
| 517 | Theory on spectral diffusion and electrically driven interferometry of qubits | Udvarhelyi, Péter; Thiering, Gergo; Ivady, Viktor; Gali, Adam | We demonstrate this effect on silicon-vacancy qubit in silicon carbide by first principles methods (SiC) [1,2]. | Session 40: Defects: Structure and Strain 2 |
| 518 | Progress for high photon collection of color centers in quantum materials | Zhou, Tony; Zhou, Preston; Silverman, Gabriel; Ukah, Kelechi; Xie, Ling; Yacoby, Amir | In this work, we present an effective approach to tackle this fundamental limit and use NV center as an example for its application [3,4]. | Session 40: Defects: Structure and Strain 2 |
| 519 | Modeling the Electronic Structure of Phosphorus Donor Clusters in Quantum Devices | Campbell, Quinn; Schultz, Peter; Brickson, Mitchell; Jacobson, Noah; Maurer, Leon; Bussmann, Ezra; Misra, Shashank; Baczewski, Andrew | Modeling the electronic structure of phosphorus donor clusters is essential for understanding and predicting the behavior of quantum devices fabricated using atomic precision advanced manufacturing (APAM) techniques. | Session 40: Defects: Structure and Strain 2 |
| 520 | Electron paramagnetic resonance study of sodium guests in silicon clathrates, a cage-like crystalline silicon allotrope | Schenken, William; Liu, Yinan; Krishna, Lakshmi; Majid, Ahmad; Koh, Carolyn; Taylor, P; Collins, Reuben | We present an EPR study of Na guests in Type II Si clathrate powders with ≤1 at. | Session 40: Defects: Structure and Strain 2 |
| 521 | Quadrupolar interactions between acceptor pairs in p-doped semiconductors | Durst, Adam; Yang-Mejia, Genesis; Bhatt, Ravindra | Modeling individual acceptors via the spherical model of Baldereschi and Lipari, we calculate matrix elements of the quadrupole tensor between the four degenerate ground states and show that the acceptor has a nonzero quadrupole moment. | Session 40: Defects: Structure and Strain 2 |
| 522 | Nanoscale NV-detected Electron Spin Resonance at 115 GHz and 4.2 Tesla | Fortman, Benjamin; Pena, Junior; Takahashi, Susumu | Within this talk we present our development and application of adiabatic pulses at 115 GHz to overcome this challenge. | Session 40: Defects: Structure and Strain 2 |
| 523 | Defects in 4H-SiC Studied by Electrically Detected Magnetic Resonance and Electrically Detected Electron Nuclear Resonance | Waskiewicz, Ryan; Manning, Brian; McCrory, Duane; Lenahan, Patrick | We utilize electrically detected magnetic resonance (EDMR) and electrically detected electron nuclear double resonance (EDENDOR) to observe defects responsible for recombination in fully processed 4H-SiC bipolar junction transistors (BJTs). | Session 40: Defects: Structure and Strain 2 |
| 524 | Hybrid spintronics as a novel platform for quantum sensing. | Lozovoi, Artur; Jayakumar, Harishankar; Daw, Damon; Meriles, Carlos | We propose a novel spin readout technique 1 based on a non-local hybrid spin-to-charge conversion that takes advantage of drift and diffusion of the charge carriers in semiconductors in the presence of electric field. | Session 40: Defects: Structure and Strain 2 |
| 525 | High-density defect ensembles in SiC for superradiance and magnetometry | Brereton, Peter; Rittenhouse, Seth; Wiedemann, Joseph; Vanhoy, Jeffrey; Abraham, John | We explore the details of the superradiant transition in the 4H-SiC silicon vacancy and show possible routes toward engineering suitable defect ensembles. | Session 40: Defects: Structure and Strain 2 |
| 526 | Domain wall dynamics in metallic and insulating ferrimagnets | Caretta, Lucas; Rosenberg, Ethan; Fakhrul, Takian; Oh, Se-Hyeok; Lee, Dong-Kyu; Buettner, Felix; Gargiani, Pierluigi; Valvidares, Manuel; Kim, Se Kwon; Ross, Caroline; Lee, Kyung-Jin; Beach, Geoffrey | Research has primarily focused on the study of chiral solitons in metallic systems, where heavy metal underlayers provide a large spin-orbit torque and an interfacial DMI. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 527 | Universal high-speed dynamics of distorted bubble skyrmions in an uncompensated amorphous ferrimagnet | Litzius, Kai; Buettner, Felix; Wittmann, Angela; Zhou, Wei; Ma, Chung; Graefe, Joachim; Traeger, Nick-André; Finizio, Simone; Suzuki, Daniel; Huang, Siying; Caretta, Lucas; Huang, Mantau; Quessab, Yassine; Nembach, Hans; Riley, Grant; Shaw, Justin; Kent, Andrew; Schuetz, Gisela; Poon, Joseph; Beach, Geoffrey | We find that all 1D spin textures exhibit velocity saturation at ~300 m/s in agreement with the 1D model, while all fully enclosed spin textures, even if significantly distorted, reach >500 m/s. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 528 | Chiral Edge Currents for ac Driven Skyrmions in Confined Pinning Geometries | Reichhardt, Charles; Reichhardt, Cynthia | We show that ac driven skyrmion lattices in a weak pinning channel confined by regions of strong pinning exhibit edge transport carried by skipping orbits while skyrmions in the bulk of the channel undergo localized orbits with no net transport. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 529 | Antiferromagnet-based Neuromorphics using dynamics of topological charges | Zhang, Shu; Tserkovnyak, Yaroslav | In this work, we propose a new candidate for neuromorphic hardware based on the dynamics of topological charges in an antiferromagnet. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 530 | Three-dimensional current-induced magnetic hopfion dynamics | Zang, Jiadong; Liu, Yizhou | Here, we study the current-induced dynamics of a magnetic hopfion in 3D space. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 531 | Skyrmions Diffusion enabling stochastic computing | Klaeui, Mathias | We track the trajectories of skyrmions and from the dependence of their mean-square-displacement (MSD) on time, we can identify motion by diffusion and obtain the diffusion constant [2]. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 532 | Skyrmion Pinball and Topological Sorting | Vizarim, Nicolas; Reichhardt, Charles; Reichhardt, Cynthia; Venegas, Pablo | In this work we simulate the dynamic behavior of skyrmions under the influence of a square lattice of obstacles [1,2]. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 533 | Quantum Depinning of a Magnetic Skyrmion | Psaroudaki, Christina; Loss, Daniel | We investigate the quantum depinning of a weakly driven skyrmion out of an impurity potential in a mesoscopic magnetic insulator. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 534 | Thermal Decay of a Single Néel Skyrmion via Helicity Slip in a Nanodisk | Sisodia, Naveen; Muduli, Pranaba | By analyzing the time-varying oscillations of the in-plane and out-of-plane magnetization under the influence of the thermal field, we identified the presence of two skyrmion eigenmodes with frequencies differing by an order of magnitude– a low-frequency mode associated with gyration of skyrmion core, and a high-frequency breathing mode associated with the oscillations of the skyrmion radius. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 535 | Electron Induced Massive Dynamics of Magnetic Domain Walls | Hurst, Hilary; Galitski, Victor; Heikkilä, Tero | We study the effect of conduction electrons on domain walls (DWs) in metallic, ferromagnetic nanowires. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 536 | Fast, low-power defect-induced polarity switching of a magnetic vortex core | Mehrnia, Mahdi; Trimble, Jeremy; Heinonen, Olle; Berezovsky, Jesse | We excite vortices in thin permalloy disks with a magnetic field pulse, and observe the dynamic response using 3D time-resolved Kerr microscopy. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 537 | Energy Storage in Spin System via Vortices | Jones, Dalton; Zou, Ji; Tserkovnyak, Yaroslav | Here we propose to store energy in the topological texture of an XY ferromagnetic or antiferromagnetic annulus with easy plane anisotropy. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 538 | Current-driving skyrmion motion in inhomogeneous films | Wang, Xiang Rong; Yuan, Huaiyang; Gong, Xin | In this talk, I will discuss current-driven skyrmion motion in disordered films. | Session 41: Dynamics of Skyrmions and Chiral Magnetic Textures |
| 539 | Ultrafast and Cooperative Light-Matter Coupling | Kono, Junichiro | This talk will summarize a series of experiments we have performed in such regimes. | Session 42: Electron Transport in Nanostructures |
| 540 | Anomalous Dirac Plasmons in 1D Topological Electrides | Wang, Jianfeng; Sui, Xuelei; Gao, Shiwu; Duan, Wenhui; Liu, Feng; Huang, Bing | Here we demonstrate a new type of DP, emerged from a Dirac nodal-surface state, which can simultaneously exhibit density-independent frequency, intensity and damping. | Session 42: Electron Transport in Nanostructures |
| 541 | Ultrafast terahertz microscopy down to the atomic scale | Cocker, Tyler; Ammerman, Spencer; Jelic, Vedran; Breslin, Nicholas | In this talk I will show examples of the types of experiments that can be done with each technique, including atomically resolved THz-STM snapshot imaging of local electron densities. | Session 42: Electron Transport in Nanostructures |
| 542 | Boltzmann treatment of nanoscale inhomogeneous electrical conduction | Mescall, Ryan; Allen, Philip | We solve the equations in Fourier space for electron distribution functions arising from charge input ~exp(iqx). | Session 42: Electron Transport in Nanostructures |
| 543 | Hydrodynamic effects of ballistic electron jets in high-mobility GaAs/AlGaAs | Gupta, Adbhut; Heremans, Jean; Fallahi, Saeed; Gardner, Geoff; Manfra, Michael | Hydrodynamic effects of ballistic electron jets in high-mobility GaAs/AlGaAs | Session 42: Electron Transport in Nanostructures |
| 544 | On the Nonphysical Solutions to the Wigner Equation Used in Electronic Transport | Eryilmaz, Makbule Kubra; Soleimanikahnoj, Sina; Knezevic, Irena | In this study, we analyze the role of boundary conditions in the behavior of the solutions to the Wigner equation for the example of a finite-sized one-dimensional nanostructure with a potential barrier in the middle and connected to reservoirs of charge. | Session 42: Electron Transport in Nanostructures |
| 545 | Quantum-dot–insulator–superconductor junctions coupled to a microwave resonator | Sevriuk, Vasilii; Silveri, Matti; Mottonen, Mikko | For this purpose, we adapted the theory developed before for the so-called quantum-circuit refrigerator [3-6], which is based on normal-metal–insulator–superconductor junctions. | Session 42: Electron Transport in Nanostructures |
| 546 | Multiple perfectly transmitting states of a discrete level at strong coupling | Jussiau, Étienne; Whitney, Robert; Jordan, Andrew | We propose observing the bosonic version of this physics in microwave cavities, and the fermionic version in the conductance of a quantum dot coupled to 1D or 2D reservoirs. | Session 42: Electron Transport in Nanostructures |
| 547 | Development of single-electron and single-electron-pair sources in LaAlO3/SrTiO3 nanostructures | Hu, Yang; Tang, Yuhe; Yang, Dengyu; Pai, Yun-Yi; Li, Jianan; Lee, Hyungwoo; Lee, Jung-Woo; Eom, Chang-Beom; Irvin, Patrick; Levy, Jeremy | We aim to use this technique to create an on-demand single-electron source by sketching quantum dots and applying out-of-phase excitation across the dot array. | Session 42: Electron Transport in Nanostructures |
| 548 | Electron transfer in thermally heterogeneous environments | Craven, Galen; Nitzan, Abraham | In this talk, I will discuss the development of a theoretical framework to describe electron transfer between donor and acceptor sites, where each site has a different local temperature. | Session 42: Electron Transport in Nanostructures |
| 549 | Suppression of ballistic effects in the ultra-pure delafossite PtCoO2 via high-energy electron irradiation | McGuinness, Philippa; Zhakina, Elina; Sunko, Veronika; Konczykowski, Marcin; Khim, Seunghyun; Koenig, Markus; Mackenzie, Andrew | To determine the sensitivity of the ballistic behavior to disorder, we have used 2.5 MeV electron irradiation to introduce point-defect impurities into PtCoO 2 microstructures. | Session 42: Electron Transport in Nanostructures |
| 550 | Single electron occupation in a bilayer graphene double quantum dot | Volk, Christian; Banszerus, Luca; Möller, Samuel; Icking, Eike; Watanabe, Kenji; Taniguchi, Takashi; Stampfer, Christoph | We study an electrostatically gated bilayer graphene double QD (DQD) embedded in hexagonal boron nitride. | Session 42: Electron Transport in Nanostructures |
| 551 | Coulomb drag between a carbon nanotube and monolayer graphene | Badalyan, Samvel; Jauho, Antti-Pekka | Within the Fermi liquid theory we calculate the drag resistivity and find that the dimensional mismatch of the system components leads to a dependence of the drag rate on the carrier density, temperature, and spacing, which is substantially different from what is known for graphene double layers. | Session 42: Electron Transport in Nanostructures |
| 552 | The Observation of Majorana Zero Mode and Conductance Plateau in an Iron-based Superconductor | Gao, Hongjun | Here we report an observation of the Majorana conductance plateau in vortices on the iron superconductor FeTe 0.55 Se 0.45 surface by using STM/STS [3]. | Session 42: Electron Transport in Nanostructures |
| 553 | Excited State Imaging and STM Characterization of Nanomaterials | Wallum, Alison; Nguyen, Duc; Nguyen, Huy; Wu, Sikai; Carpenter, Iain; Badding, John; Lyding, Joseph; Gruebele, Martin | We have applied this technique widely to study excited state properties of quantum dots (QDs) and carbon nanotubes (CNTs) and will discuss results surrounding the interaction of optically excited QDs with CNTs. | Session 42: Electron Transport in Nanostructures |
| 554 | Single Molecule Quantum Transport in the Presence of Built-in Electric Fields – a Design Principle? | Monti, Oliver; Ivie, Jeffrey; Bamberger, Nathan; Dyer, Dylan | Here we discuss the possibility of using molecular dipole moments as built-in electric fields in single molecules to shift the energy level alignment and therefore tailor quantum transport. | Session 42: Electron Transport in Nanostructures |
| 555 | Giant Thermopower in Quasi-One-Dimensional LaAlO3/SrTiO3 Quantum Wires | Jiang, Puqing; Tang, Yuhe; Lee, Hyungwoo; Lee, Jung-Woo; Eom, Chang-Beom; Irvin, Patrick; Levy, Jeremy | Here we investigated the electrical and thermoelectric transport properties of quasi-one-dimensional (1D) LaAlO 3/SrTiO 3 quantum wires [2] at a low temperature of 80 mK. | Session 42: Electron Transport in Nanostructures |
| 556 | Effects of writing parameters on electron transport in sketched single-electron transistors | Shenk, Philip; Maier, John; Hu, Yang; Lee, Hyungwoo; Lee, Jung-Woo; Eom, Chang-Beom; Irvin, Patrick; Levy, Jeremy | We approach this challenge using a reversible conductive-AFM lithography technique that can locally control the conductivity of the LaAlO 3/SrTiO 3 interface. | Session 42: Electron Transport in Nanostructures |
| 557 | Controling Nonlinear Thermoelectricity of a Quantum Dot by Quantum Interference | Taniguchi, Nobuhiko | Based on the microscopic model and nonequilibrium Green function techniques, we can incorporate the strong correlation on the dot and charge-blocking effect. | Session 42: Electron Transport in Nanostructures |
| 558 | Bell-state correlation in electric currents through lead electrodes connected to a quantum dot | Sakano, Rui; Oguri, Akira; Eto, Mikio | We study quantum entanglement that is excited in currents through lead electrodes connected to a quantum dot. | Session 42: Electron Transport in Nanostructures |
| 559 | Coherent Refraction Across Atomically-Precise Molecular Graphene Junctions | Brubaker, Morgan; Chen, Yi-Ting; Yankelevich, Beatriz; Day, Alison; Manoharan, Hari | We report experiments that use quasiparticle interference measurements to probe the behavior of Dirac electrons incident upon junctions between molecular graphene and a nearly-free two-dimensional electron gas, and between differently-doped regions of molecular graphene. | Session 42: Electron Transport in Nanostructures |
| 560 | Persistent Coulomb Blockade Across the Metal-Insulator Transition in Nanoparticle Solids | Unruh, Davis; Hansen, Chase; Camjayi, Alberto; Bobadilla, Joel; Rozenberg, Marcelo; Zimanyi, Gergely | The work reported here explores this question of how the FC-Coulomb blockade evolves across the DC-MIT by analyzing transport in the Insulating Phase by our Hierarchical Nanoparticle Transport Simulator, and in the Metallic Phase by Dynamical Mean-Field Theory. | Session 42: Electron Transport in Nanostructures |
| 561 | Theoretical Design of Topological Heteronanotubes | Hu, Chen; Michaud-Rioux, Vincent; Yao, Wang; Guo, Hong | We propose and investigate the idea of topological heteronanotubes (THTs) for realizing a one-dimensional (1D) topological material platform that can pave the way to low-power carbon nanoelectronics at room temperature. | Session 42: Electron Transport in Nanostructures |
| 562 | Towards quantum criticality in Al/InAs Kondo systems | Sriram, Praveen; Hsueh, Connie; Drachmann, Asbjorn; Thomas, Candice; Gardner, Geoffrey; Wang, Tiantian; Gronin, Sergei; Manfra, Michael; Marcus, Charles; Goldhaber-Gordon, David | I will present our initial efforts towards realizing charge Kondo devices on InAs 2DEGs tuned into the quantum Hall regime, with edge states controlled by lithographically defined QPCs. | Session 42: Electron Transport in Nanostructures |
| 563 | Kondo resonance assistant thermoelectric transport through strongly correlated quantum dot | Cheng, Yongxi; wei, jianhua; Luo, Hong-Gang; Lin, Hai-Qing | We theoretically study the thermoelectric transport properties of a strongly correlated quantum dot system in the presence of Kondo effect, on the basis of accurate numerical evaluations. | Session 42: Electron Transport in Nanostructures |
| 564 | Ballistic p–n junctions in three-dimensional Dirac semimetal Cd3As2 nanowires | Jung, Minkyung; Bayogan, Janice; An, Sung Jin; Seo, Jungpil | We demonstrate a ballistic p−n junction in a three-dimensional Dirac semimetal (DSM) Cd 3As 2 nanowire with two recessed bottom gates. | Session 42: Electron Transport in Nanostructures |
| 565 | A Quantum Dot Heat Engine | Linke, Heiner | I will present our progress towards implementing this principle in heterostructure nanowires. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 566 | Cooling and self-oscillation in a nanotube electromechanical resonator | Urgell, Carlos; Yang, Wei; De Bonis, Sergio; Samanta, Chandan; Esplandiu, Maria José; Dong, Quan; Jin, Yong; Bachtold, Adrian | Here, we demonstrate a simple yet powerful method for cooling, amplification and self-oscillation using electrons. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 567 | Theory of hot-carrier generation and relaxation in plasmonic nanoparticles | Zhang, Yu | In this work, we develop and apply a quantum-mechanical model and coupled master equation method to study the generation, relaxation, and extraction of hot-carriers. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 568 | Nanoimaging of surface waves in 2D materials | Voronine, Dmitri | In this work, new nanoimaging schemes based on tip-enhanced photoluminescence (TEPL) and Kelvin-probe force microscopy (KPFM) are presented, revealing the optical and electric components of surface waves in 2D TMD heterostructures, respectively. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 569 | Coupled electron-phonon thermal transport across metal-nonmetal interfaces and superlattices | Shao, Cheng; Shiomi, Junichiro | In this work, we utilize the fully coupled Monte Carlo simulations to study thermal transport across the metal-nonmetal interfaces and superlattice. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 570 | Modification of Electron-Phonon Coupling by Micromachining and Suspension | Saira, Olli; Matheny, Matthew; Wang, Libin; Pekola, Jukka; Roukes, Michael | The novel thermometry method we employ addresses some of the shortcomings of conventional nanoscale thermal measurement schemes. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 571 | Influence of Highly Non-Equilibrium Electron-Phonon Transport on Heat Conduction across Metal-Insulator Superlattice | KIM, KYOUNGJUNG; Kurosaki, Yosuke; Fukatani, Naoto; Yabuuchi, Shin; Ira, Yusuke; Shao, Cheng; Hayakawa, Jun; Shiomi, Junichiro | In this study, we take metal-insulator(MgO) superlattice as a model case and measure the TC by the time-domain thermoreflectance method. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 572 | Ultrafast investigation of electronic and vibrational dynamics of via pump-degenerate four-wave mixing | Avenoso, Joseph; Zahn, Daniela; Ernstorfer, Ralph; Gundlach, Lars | Ultrafast investigation of electronic and vibrational dynamics of via pump-degenerate four-wave mixing | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 573 | Acoustoelectric charge transport at the LaAlO3/SrTiO3 interface by surface acoustic waves | Uzun, Yigitcan; Smink, Sander; de Jong, M. P.; Hilgenkamp, Hans; van der Wiel, Wilfred | Here, we integrate SAWs with the LaAlO 3/SrTiO 3 2-dimensional electron system, which is known to exhibit high mobility at low temperature, magnetism and superconductivity under the appropriate conditions. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 574 | Hot-carrier induced above-threshold light emission in plasmonic tunnel junctions | Cui, Longji; Zhu, Yunxuan; Abbasi, Mahdiyeh; Ahmadivand, Arash; Gerislioglu, Burak; Nordlander, Peter Jan; Natelson, Douglas | Here we report systematic measurements of light emission from tunneling junctions made of different plasmonic materials and proposed a hot-carrier induced light emission mechanism. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 575 | Ultrafast hot carrier injection in Au/GaN: the role of band bending and the interface band structure | Zheng, Fan; Wang, Lin-Wang | In this work, we apply the non-adiabatic molecular dynamics simulation to study hot carrier dynamics in the system of Au nanocluster on top of GaN surface. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 576 | Tunable plasmonic hot carrier dynamics in noble metal alloys | Habib, Adela; Sundararaman, Ravishankar | This talk will present first-principles predictions of hot carrier generation and transport properties of ordered and random structures of gold-silver alloys. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 577 | Non-adiabatic electron pumping driven by continuous bias voltage modulation | Hashimoto, Kazunari; Uchiyama, Chikako | The purpose of the present study is to provide a more realistic formalism describing the pumping under a finite speed continuous modulation of the bias voltage. | Session 43: Electron-Phonon Coupling and Transport in Nanostructures |
| 578 | Substituient Modified Covalent Organic Frameworks for Applications in Size Selective Separations | Kuehl, Valerie; Duong, Phuoc; Yin, Jiashi; Li-Oakey, Katie; Rice, William; Parkinson, Bruce; Hoberg, John | Here, we present the synthesis, characterization, and functional properties of four different COFs. | Session 44: Electronic and Optical Properties of 2D Materials |
| 579 | Anharmonic renormalization of flexural acoustic modes in graphene and their effect on the mechanical stability of the membrane | Aseginolaza, Unai; Bergara, Aitor; Errea, Ion | In this work we apply an anharmonic method named stochastic self-consistent harmonic approximation[3]. | Session 44: Electronic and Optical Properties of 2D Materials |
| 580 | Phonon lifetimes and scattering processes in carbon fiber systems | Niedziela, Jennifer; Miskowiec, Andrew; Langford, John; Brubaker, Zachary; Isbill, Sara; Shields, Ashley; Kapsimalis, Roger | Here we present an overview of the microstructure and spectral features of carbon fiber obtained from Raman and x-ray scattering spanning a broad range of carbon fiber mechanical properties. | Session 44: Electronic and Optical Properties of 2D Materials |
| 581 | Role of grain orientation mismatch in friction of graphene layers using the Lennard-Jones and DRIP potentials | Li, Huyan; Kim, Woo Kyun | In this study, two interatomic potentials, Lennard-Jones (LJ) and dihedral-angle-corrected registry-dependent interlayer (DRIP), are used to model interlayer interactions in friction simulations of multilayer graphene models. | Session 44: Electronic and Optical Properties of 2D Materials |
| 582 | Particle swarm optimized interatomic potentials for novel 2D materials for temperature dependent vibrational properties | Gulseren, Oguz; Mobaraki, Arash; Sevik, Cem | In this study, we calculated temperature dependent phonon properties of several single layer 2D systems including graphene, silicene, group III nitrides, i.e GaN, AlN and BN, and TMDs by developing particle swarm optimized Stillinger-Weber type potentials with respect to the first-principles datasets. | Session 44: Electronic and Optical Properties of 2D Materials |
| 583 | Monitoring and Controlling Charge-Density-Waves in 2D Materials | Balandin, Alexander | We found that the 1T-TaS2 CDW devices reveal exceptional hardness against X-ray and proton radiations. | Session 44: Electronic and Optical Properties of 2D Materials |
| 584 | Impact of intrinsic and extrinsic imperfections on the electronic and optical properties of MoS2 | Wurstbauer, Ursula; Klein, Julian | We report on a combined optical and scanning tunneling spectroscopy (STS) study of MoS 2 on SiO 2 and hBN substrate. | Session 44: Electronic and Optical Properties of 2D Materials |
| 585 | Nanocharacterization of 2D Hybrid Materials by Near-Field Microscopy | Ignatova, Tetyana; Rotkin, Slava | Simple physical models are proposed for near-field analysis. | Session 44: Electronic and Optical Properties of 2D Materials |
| 586 | One Dimensional Electronic Structure Studies on Monolayer MoS2 Grain Boundaries | Jung, Jun; Kim, Yong-Hyun | In this research, we have investigated grain boundaries of monolayer MoS 2 as a platform of one-dimensional (1D) physics. | Session 44: Electronic and Optical Properties of 2D Materials |
| 587 | Analysis of Raman scattering spectra of single-layer graphene doped with an ionic liquid | Inukai, Daiki; Koyama, Takeshi; Kawahara, Kenji; Ago, Hiroki; Kishida, Hideo | We performed a fitting analysis using a Breit-Wigner-Fano function to estimate the strength of the Fano coupling. | Session 44: Electronic and Optical Properties of 2D Materials |
| 588 | First-principles simulation of inelastic electron beam-matter interactions and their effect on knock-on damage cross sections | Yoshimura, Anthony; Lingerfelt, David; Ganesh, Panchapakesan; Jakowski, Jacek; Lamparski, Michael; Giedt, Joel; Sumpter, Bobby; Meunier, Vincent | In this work, we combine density functional theory with quantum electrodynamics to demonstrate how the consideration of electron-electron scattering can lead to the prediction of significantly higher displacement rates in gapped materials, reducing the disparity between theory and experiment. | Session 44: Electronic and Optical Properties of 2D Materials |
| 589 | A comparison study between the Lennard-Jones and DRIP potentials for friction of graphene layers | Kim, Woo Kyun; Li, Huyan | In this study, we investigate the friction properties between two pristine graphene layers. | Session 44: Electronic and Optical Properties of 2D Materials |
| 590 | Structural studies of Ni-doped MoS2 monolayers and polytypes using density functional theory (DFT) | 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 (DFT). | Session 44: Electronic and Optical Properties of 2D Materials |
| 591 | Electrochemical Properties of Pt-Graphene Hybrid System: DFT Modeling Approach | Choi, Ji Il; Jang, Seung Soon | In this study, we present a computational research on the unique architecture of the graphene templated epitaxial platinum layers in support of the remarkable recent progress. | Session 44: Electronic and Optical Properties of 2D Materials |
| 592 | Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons | Xiao, Zhongcan; Ma, Chuanxu; Lu, Wenchang; Huang, Jingsong; Liang, Liangbo; Hong, Kunlun; Li, An-Ping; Sumpter, Bobby; Bernholc, Jerry | We investigated GNR synthesis from DBBA molecular precursors on an Au(111) surface [1]. | Session 44: Electronic and Optical Properties of 2D Materials |
| 593 | Electronic Stucture of twisted kagome lattice | Suarez Morell, Eric; de Lima, Felipe Castro; Miwa, Roberto | The calculations are done for a generic kagome lattice, nonetheless we used a ratio between inter and intra layer nearest hopping similar to the value obtained in the studies of a kagome bilayer structure of Fe 3Se 2 [1] to fit experimental results. | Session 44: Electronic and Optical Properties of 2D Materials |
| 594 | 2D Memory Physics and Applications | Akinwande, Deji | This work presents the latest research progress on the atomic-level details of non-volatile resistance switching (NVRS) in 2D memory devices, otherwise known as atomristors. | Session 44: Electronic and Optical Properties of 2D Materials |
| 595 | 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 44: Electronic and Optical Properties of 2D Materials |
| 596 | Valley Polarization in Superacid-Treated Monolayer MoS2 | Li, Ruijie; Li, Yifei; Tian, Huifeng; Liao, Peiqi; Liu, Lei | With the variable temperature steady state PL and polarization-resolved PL spectroscopy, we show the robust absorption of superacid molecules and unexpectedly enhanced defect-bound emission under high vacuum under low temperature. | Session 44: Electronic and Optical Properties of 2D Materials |
| 597 | Anomalous CDW response in high mobility magnetic 2D material GdTe3 | Burch, Kenneth; Wang, Yiping; Lei, Shiming; Schoop, Leslie | Here, we report the recent temperature and polarization dependent Raman study of GdTe 3, we will talk about the coupling between CDW mode and the existing phonons. | Session 44: Electronic and Optical Properties of 2D Materials |
| 598 | Resonant and Bound States of Charged Defects in Two-Dimensional Semiconductors | Lischner, Johannes; Aghajanian, Martik; Schuler, Bruno; Cochrane, Katherine; Lee, Jun-Ho; Kastl, Christoph; Neaton, Jeffrey; Weber-Bargioni, Alexander; Mostofi, Arash | Here, we study negatively charged acceptor impurities in monolayer WS 2 using a combination of scanning tunnelling spectroscopy and large-scale atomistic electronic structure calculations. | Session 44: Electronic and Optical Properties of 2D Materials |
| 599 | Vallytronics and excitonics in 2D materials. | Heinz, Tony | Vallytronics and excitonics in 2D materials. | Session 44: Electronic and Optical Properties of 2D Materials |
| 600 | High-temperature exciton condensation in two-dimensional atomic double layers | Wang, Zefang; Rhodes, Daniel; Watanabe, Kenji; Taniguchi, Takashi; Hone, James; Shan, Jie; Mak, Kin Fai | In this talk, I will discuss the development of transition metal dichalcogenide double layer structures and electrical injection of interlayer excitons up to 10 12 cm -2 in the system. | Session 44: Electronic and Optical Properties of 2D Materials |
| 601 | Comparative KPFM measurements on doped monolayer MoS2 | McGahan, Christina; Shen, Pin-Chun; Lin, Yuxuan; Cavanagh, Ashley; Palacios, Tomas; Kong, Jing; Aidala, Katherine | Here we present electrical measurements on sulfur-rich and oxygen-rich MoS 2 flakes using kelvin probe force microscopy (KPFM) and a field effect transistor sample geometry, allowing us to resolve spatial variations. | Session 44: Electronic and Optical Properties of 2D Materials |
| 602 | Tomonaga-Luttinger Liquid in MoSe2 Twin Domain Boundaries | Xia, Yipu; Zhang, Junqiu; Jin, Yuanjun; Ho, Wingkin; Xu, Hu; XIE, MAOHAI | In this work, we report a low-temperature scanning tunneling spectroscopy study revealing the quantum confinement effect and signatures of the TLL in the 4|4P-type DB defects in MoSe 2. | Session 44: Electronic and Optical Properties of 2D Materials |
| 603 | Probing Excitonic Resonances of Metal Films on Suspended 2D Membranes Using Electron Energy Loss Spectroscopy | Brintlinger, Todd; Fonseca, Jose; Culbertson, James; Zalalutdinov, Maxim; Stroud, Rhonda; Robinson, Jeremy | We characterize Oriented Porous mEtallic Networks (OPEN) with aberration-corrected scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS). | Session 44: Electronic and Optical Properties of 2D Materials |
| 604 | Out-of-plane charge transport anomalies in polytypes of NbS2 | Semeniuk, Konstantin; Martino, Edoardo; Putzke, Carsten; LeBoeuf, David; berger, helmuth; Moll, Philip; Forro, Laszlo | We present the case of the 2H and 3R polytypes of NbS 2, which have the same in-plane structure but different stacking of the layers and as a result exhibit very contrasting charge transport properties. | Session 44: Electronic and Optical Properties of 2D Materials |
| 605 | Identification of select populations of single photon emitters in hexagonal boron nitride based on their zero phonon line and linewidth broadening footprint | Akbari, Hamidreza; Lin, Wei-Hsiang; Vest, Benjamin; Atwater, Harry | In particular, we perform both low temperature spectroscopy of photoluminescence down to 4K and luminescence decay lifetime measurements. | Session 44: Electronic and Optical Properties of 2D Materials |
| 606 | Unraveling the Mystery of the 1.5 layer Raman Response in Exfoliated MoS2. | Krayev, Andrey; Velický, Matěj | Recently a new method of exfoliation of large area monolayers of transition metal dichalcogenides (TMDC) was proposed 1. | Session 44: Electronic and Optical Properties of 2D Materials |
| 607 | Correlating 3D atomic defects and electronic properties of 2D transition metal dichalcogenides with picometer precision | Tian, Xuezeng; Kim, Dennis; Yang, Shize; Ciccarino, Christopher; gong, Yongji; Yang, Yongsoo; Yang, Yao; Duschatko, Blake; Yuan, Yakun; Ajayan, Pulickel; Idrobo, Juan-Carlos; Narang, Prineha; Miao, Jianwei | Using a Re-doped MoS 2 monolayer sample, we demonstrated a general sAET method to overcome several limitations and determined the 3D coordinates of individual atoms with precision down to 4 pm. | Session 44: Electronic and Optical Properties of 2D Materials |
| 608 | Transport Studies of Nanofabricated Tellurium Devices | Cai, Xinxin; Yu, Chenyu; Golani, Prafful; Wang, Yan; Ren, Xinglong; Koester, Steven J.; Frisbie, C. Daniel; Pribiag, Vlad S. | We study anisotropic and nanoscale transport of the material. | Session 44: Electronic and Optical Properties of 2D Materials |
| 609 | 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 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 610 | Microscopic derivation of coarse-grained, energy-conserving generalized Langevin dynamics | Izvekov, Sergei | We present here a rigorous microscopic derivation of energy conserving variants of the CG GLE dynamics by extending the CG equations of motion to include the GLE for certain internal energy observables of the microscopic system. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 611 | Cavity Control of Nonlinear Phononics | Juraschek, Dominik; Neuman, Tomas; Flick, Johannes; Narang, Prineha | We demonstrate here theoretically that optical cavities can be used to control the redistribution of energy from a highly-excited coherent infrared-active phonon state into the other vibrational degrees of freedom of the system. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 612 | A hydrodynamic description of the vibrational modes of ordered and disordered systems. | baggioli, matteo; zaccone, alessio | In this talk we provide such description using a hydrodynamic- effective field theory approach. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 613 | Angular momentum radiation from current-carrying molecular junctions | Zhang, Zuquan; Lü, Jing-Tao; Wang, Jian-Sheng | We study the radiation of angular momentum (AM) from current-carrying molecular junctions using the nonequilibrium Green’s function method. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 614 | Ultrafast dynamics of hot carriers in bulk semiconductors and in accumulation layer: energy relaxation and screening effects. | Sjakste, Jelena | In this work, we will present our new results, both experimental and theoretical, on hot electron relaxation in silicon. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 615 | Finite temperature full multiple scattering calculation of ultrafast x-ray absorption spectroscopy | Tan, Tun Sheng; Rehr, John; Kas, Joshua | We present a finite temperature multiple scattering Green’s function calculations of XAS, which accounts for the finite T e of the system, to describe these extreme conditions. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 616 | Variational Treatment Beyond the Mean-Field Approximation for the Half-Filled SSH model | Fomichev, Stepan; Berciu, Mona | Motivated by the successes of the momentum average approximation applied to a single Holstein polaron, and extensions to boson-modulated hopping and multiple phonon branches, we generalize the technique to a half-filled (one carrier per unit cell) one-dimensional SSH model. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 617 | Nanoscale Friction Control in Transition Metal Dichalcogenides | Cammarata, Antonio; Polcar, Tomas | We propose a phonon-mode based method to identify possible sliding paths, to tune the corresponding sliding energy barriers and to characterize and control frictional/dissipation energy channels. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 618 | Electrical tuning of vibrational modes in transition metal dichalcogenides | Belviso, Florian; Polcar, Tomas; Cammarata, Antonio | To this aim, we studied the atomic scale tribological properties of transition metal dichalcogenides (TMDs) by using ab initio techniques. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 619 | Effect of the presence of small molecule of contaminants on nanofriction in layered MX2 Transition Metal Dichalcogenides: An ab initio investigation | Missaoui, Jamil; Polcar, Tomas; Cammarata, Antonio | In the present work, we study the intrinsic friction in MX 2 (M = transition metal, X = chalcogen anion) TMDs in the presence of small molecules of contaminants from the atmosphere. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 620 | The Order of Longitudinal and Transverse Optical Phonon Modes in Monoclinic Oxides | Korlacki, Rafal; Schubert, Mathias; Mock, Alyssa; Knight, Sean; Darakchieva, Vanya | The analysis of the limiting frequencies within the Born-Huang approach reveals that TO-LO pairs either belong to inner or outer phonon modes. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 621 | Quantifying Uncertainty in First-Principles Predictions of Phonon Properties and Thermal Conductivity | McGaughey, Alan; Parks, Holden; Viswanathan, Venkat | We present a robust method for quantifying the uncertainty in phonon properties and thermal conductivity predicted from density functional theory calculations using the BEEF-vdW exchange-correlation (XC) functional. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 622 | From Coherent State Statistics to the Frozen Phonon Model | Fechisin, Christopher; Heller, Eric | We present a formalism for employing the basis of coherent states for analytical and numerical computations involving systems at thermal equilibrium. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 623 | Anomalous elasticity of 2D materials beyond self–consistent approximation | Saykin, David; Burmistrov, Igor; Kachorovskii, Valentin; Gornyi, Igor | We study elastic properties of two–dimensional crystalline materials, such as graphene. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 624 | Continuity of phonon dispersion curves in layered ionic crystals | Holzwarth, Natalie A; Li, Yan; Kerr, William | In this work, we extend the analysis to include the transverse phonon-photon modes as well. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 625 | Theoretical Analysis of Vibrational Lineshapes from Molecular Dynamics | Cupo, Andrew; Tristant, Damien; Rego, Kyle; Meunier, Vincent | To that end, we derived the spectral lineshapes for arbitrary simulation lengths, while retaining the frequency shift and lifetime as fitting parameters. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 626 | Influence of spin-orbit coupling and Rashba 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 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 627 | Anharmonicity in Zirconium Hydrides: a first-principles study combined with inelastic neutron scattering | Zhang, Jiayong; Cheng, Yongqiang; Kolesnikov, Alexander; Bernholc, Jerry; Lu, Wenchang; Ramirez-Cuesta, Anibal | We investigate anharmonic phenomena in these materials using inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 628 | Phonon-induced topological phase transition in SnTe | Querales-Flores, Jose; Aguado-Puente, Pablo; Dangic, Dorde; Cao, Jiang; Todorov, Tchavdar; Grüning, Myrta; Fahy, Stephen; Savic, Ivana | In this work, we calculate the temperature renormalization of the electronic band structure of SnTe. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 629 | Phonon renormalization and four-phonon scattering in semiconductors and insulators | Ravichandran, Navaneetha Krishnan; Broido, David | To address this issue, we present a novel ab initio method that features an anharmonic many-body renormalization scheme to create well-defined phonon quasiparticles with weakened interactions, and includes both 3-phonon and 4-phonon scattering to obtain k [1]. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 630 | Ab-initio calculation of Seebeck coefficient of transition-metal elements | Akai, Hisazumi; Ko, Sonju | To overcome the difficulties, we included the effects of electron-phonon scattering in the calculation of S. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 631 | Understanding the Restoring Force From a Local Bonding Perspective: A First-Principles Picture of Phonons and Elasticity | Ritz, Ethan; Khalsa, Guru Bahadur; 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 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 632 | Finite temperature electronic properties of diamond and diamondoids | Kundu, Arpan; Govoni, Marco; Ceriotti, Michele; Gygi, Francois; Galli, Giulia | We present an approach to compute electron-phonon coupling which treats the motion of ions quantum mechanically, through the use of path-integral calculations, and the electronic states at the DFT or many-body-perturbation theory (MBPT) level. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 633 | Electronic structure and phonons in FeTi at high pressure | Khamala, Bethuel; Munoz, Jorge | We investigated the pressure dependence of the electronic structure and the phonon dispersions using density functional theory and uncovered an octahedral splitting with an energy difference that increases with pressure and a Kohn anomaly with a wavevector that decreases with pressure. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 634 | Theoretical Spectroscopy of 2D Materials: Exciton-phonon coupling in resonant Raman and luminescence spectroscopy | Wirtz, Ludger; Paleari, Fulvio; Molina-Sanchez, Alejandro; Cudazzo, Pier Luigi; Reichardt, Sven | 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 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 635 | Strong phonon-assisted Auger recombination in PbSe | Zhang, Xie; Shen, Jimmy; Van de Walle, Chris | With the example of the prototypical narrow-gap semiconductor PbSe, we demonstrate that this is not necessarily the case. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 636 | Fully Anharmonic, Non-Perturbative First-Principles Theory of Electronic-Vibrational Coupling in Solids | Zacharias, Marios; Scheffler, Matthias; Carbogno, Christian | In this work, we overcome both these approximations by performing fully anharmonic ab initio molecular dynamics ( aiMD) calculations and by accounting for the non-perturbative, self-consistent response of the wavefunctions along the aiMD trajectory. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 637 | 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 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 638 | Electron and Phonon Hydrodynamics in Antimony | Jaoui, Alexandre; Fauque, Benoit; Behnia, Kamran | We present a study of the electrical and thermal resistivities in millimetric samples of the semimetal Sb down to sub-Kelvin temperatures. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 639 | Unraveling a New Heat Transport Regime at The Nanoscale. | Barbalinardo, Giuseppe; Chen, Zekun; Chen, Shunda; Donadio, Davide | We identify substantial gaps in the theoretical treatment of the quasi-ballistic transport regime, and we propose a new atomistic model to compute the thermal conductivity of nanoscale systems, including both quantum and finite boundaries effects. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 640 | Electron wind force in an atomistic non-equilibrium molecular dynamics simulation | Mandelli, Davide; Pellegrini, Franco; Santoro, Giuseppe; Tosatti, Erio | We demonstrate electronic friction on metals by addressing the reverse process – the force imparted on the atoms by the flow of an electronic current in the metal. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 641 | Thickness-dependent electron-phonon coupling and transport in metals from first principles | Kumar, Sushant; Sundararaman, Ravishankar | It has led to a renewed interest in the study of properties of metals and semiconductors in the low dimensional limit. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 642 | Phonon interactions in rock salt and fluorite structures | Fu, Lyuwen; Mathis, Mark; Xiao, Enda; Marianetti, Chris | We utilize our recently developed group theoretical approach which allows the extraction of the irreducible derivatives from finite displacement calculations on the smallest possible supercells using the smallest possible number of calculations. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 643 | Predictive calculations of electron and heat transport in ultra-wide-band-gap semiconductors | Kioupakis, Emmanouil; Mengle, Kelsey | Using first-principles calculations we calculate the electron-phonon coupling of β-Ga 2O 3 to understand the origin of the limits to the electron mobility and thermal conductivity. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 644 | 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 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 645 | Low and high field transport in 2-dimensional electron gas in β-(AlxGa1-x)2O3/Ga2O3 heterostructures | Kumar, Avinash; Singisetti, Uttam | We will present both the low- and high- field 2-DEG transport properties in the AlGa 2O 3/Ga 2O 3 heterostructure. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 646 | Phonon RIXS calculations using Green’s function Momentum Average technique | Bieniasz, Krzysztof; Berciu, Mona; Johnston, Steven | Our aim is to use the Momentum Average Green’s function technique and apply it to the problem of phonon RIXS calculations, thus going beyond the current dichotomy of exact diagonalization vs. perturbative expansion methods that are the two dominating methodologies in RIXS theory. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 647 | Phonon anharmonicity and structural transitions – neutron scattering and first-principles simulations | Delaire, Olivier | This presentation will focus on transitions potentially associated with soft mode condensation. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 648 | Ab initio study of electron and hole transport in a naphthalene crystal including polaron effects | Chang, Benjamin; Zhou, Jin-Jian; Lee, Nien-En; Bernardi, Marco | In this work, we employ our recently developed finite-temperature cumulant-expansion method [2] to compute the electron spectral functions, and from them the mobility, in a naphthalene crystal. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 649 | Towards ultrafast control of dielectric response through nonlinear lattice excitation | Khalsa, Guru; Benedek, Nicole; Moses, Jeffrey | When considered in concert with nonlinear lattice coupling, we find sizable polarization dependent dielectric changes can span a broad frequency range, including frequencies far above the IR resonance. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 650 | Theoretical Study of Pressure-Induced Superconductivity in Palladium Chalcogenides | Gingras, Olivier; Goudreault, Felix Antoine; Cote, Michel | In order to understand the pairing mechanism in these emerging superconducting materials, we investigate the different transition temperatures using first-principles density functional theory and test the phonon mediated pairing hypothesis by calculating the superconducting dome. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 651 | Renormalization of magnetic interactions due to thermal disorder from first principles | Heine, Matthew; Hellman, Olle; Broido, David | In this study, we extend the Temperature Dependent Effective Potential (TDEP) framework to calculate such renormalized J(T) from first principles. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 652 | Emergence of Superconductivity Around Polar Quantum Critical Point in Doped Ferroelectrics | MA, JIAJI; Yang, Ruihan; Chen, Hanghui | We combine first-principles calculations and Eliashberg equation to demonstrate that with itinerant electrons inducing a polar-to-centrosymmetric quantum critical point (pQCP) in doped ferroelectrics, softened zone-center polar phonon modes strongly couple to itinerant electrons, which enhances electron-phonon coupling around pQCP. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 653 | Electron-phonon interactions and photoemission kink in cuprates: A GW perturbation theory study | Li, Zhenglu; Wu, Meng; Chan, Yang-hao; Louie, Steven | We present first-principles calculations of the observed photoemission kink in cuprates using our recently developed method for e-ph coupling, the GW perturbation theory ( GWPT) [1]. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 654 | First-principles study of vibrational properties of lithium niobate | Asadi Namin, Mona; Lewis, Steven | We present first-principles calculations of the well-known non-linear optical material LiNbO 3. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 655 | BaTiO3 as electric field controllable reservoir of phonon angular momentum | Moseni, Kevin; Coh, Sinisa | We studied the angular momentum of phonons (PAM) in BaTiO 3 from first principles. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 656 | Lattice Dynamics and Electron Transport in α-Ga2O3 | Sharma, Ankit; Biswas, Mahitosh; Ahmadi, Elaheh; Singisetti, Uttam | We will present a detailed study of the lattice dynamics, electronic structure and low field electron transport properties in α-Ga 2O 3. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 657 | Superconductivity of Liquids | Liu, Huiying; Yuan, Ying; Liu, Donghao; Li, Xin-Zheng; Shi, Junren | We develop a non-perturbative approach for calculating the superconducting transition temperatures ( T c’s) of liquids. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 658 | Coupling many-body-perturbation-theory calculations of electron-electron and electron-phonon coupling | Yang, Han; Govoni, Marco; Galli, Giulia | Recently a method [1] was proposed to couple the calculations of G 0W 0 quasiparticle energies and electron-phonon scattering in molecules and nanostructures by using the spectral decomposition of dielectric matrices [2]. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 659 | 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 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 660 | Direct solution to the space-time dependent Peierls-Boltzmann transport equation using an eigendecomposition method | Hua, Chengyun | In this work, we present a direct solution to the space-time dependent PBE with a linearized collision matrix using an eigendecomposition method. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 661 | Calculation of mode Gruneisen parameters made simple | Bongiorno, Angelo | Here we present a new method to calculate mode Gruneisen parameters. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 662 | Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case | Urru, Andrea; Dal Corso, Andrea | We validate our implementation by comparison with the frozen phonon method in fcc Ni and in a monatomic ferromagnetic Pt wire, and present an application to MnBi. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 663 | Photothermal imaging as a new tool for the investigation of the temperature-dependent properties of the medium in nanoscale | Zahedian, Maryam; Dragnea, Bogdan | Photothermal imaging as a new tool for the investigation of the temperature-dependent properties of the medium in nanoscale | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 664 | Thermal Transport in Phosphorene | Qin, Guangzhao; Qin, Zhenzhen | In this talk, based on the theoretical and experimental progresses, the thermal transport properties of single-layer phosphorene, multilayer phosphorene (nanofilms), and bulk black phosphorus are summarized to give a general view of the overall thermal conductivity trend from single-layer to bulk form. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 665 | Thermoelectric properties of half-Heusler TaFeSb from first-principles electron-phonon scattering calculations | Fedorova, Natalya; Cepellotti, Andrea; Kozinsky, Boris | Our goal is to explore the microscopic origin of exceptionally high ZT values (up to 1.52 at 973 K) recently reported from the experimental measurements of transport properties of TaFeSb-based compounds. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 666 | Thermal phonons with micron-scale mean free paths in ultra-drawn polyethylene | Kim, Taeyong; Drakopoulos, Stavros; Martin-Fabiani, Ignacio; Robbins, Andrew; Ronca, Sarah; Minnich, Austin | Here, we report the observation of thermal phonons with micron-scale mean free paths (MFPs) in ultradrawn polyethylene using transient grating spectroscopy. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 667 | Accelerated Screening of Electron-Phonon Transport in 2D Materials | Coulter, Jennifer; Kozinsky, Boris | Numerous experimental and theoretical studies have identified promising 2D materials for thermoelectric applications. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 668 | Simulations of thermoelectric coefficients using DFT bandstructures and energy dependent scattering rates | Graziosi, Patrizio; Kumarasinghe, Chathurangi; Neophytou, Neophytos | In this work, we describe the construction of an advanced simulator, which couples generic bandstructures (e.g. from DFT) with BTE, utilizing the full numerical energy/momentum/valley dependences of all states in the extraction of the relaxation times. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 669 | Zero-Point renormalization of the band structure within Quasiparticle Self-consistent GW | Laricchia, Savio; Bonini, Nicola; van Schilfgaarde, Mark | In this talk I will introduce the development of a field-theoretic methodology which is able to predict on an equal footing electronic quasiparticles and phonons as well as their interaction. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 670 | Phonon-Phonon Quantum Coherent Coupling in GaAs/AlAs Superlattice | He, Feng; Sheehan, Nathanial; Meng, Xianghai; Bank, Seth; Orbach, Raymond; Wang, Yaguo | Phonon-Phonon Quantum Coherent Coupling in GaAs/AlAs Superlattice | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 671 | Phonons in van der Waals materials and heterostructures: New probes & novel applications | Sood, Aditya | I will present experiments designed to answer these questions, using new probes such as spatially-resolved ultrafast microscopy, femtosecond electron diffraction, and picosecond X-ray diffraction. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 672 | Ab Initio Electron-Defect Interactions Using Wannier Functions | Lu, I-Te; Park, Jinsoo; Zhou, Jin-Jian; Bernardi, Marco | In this talk, we present a Wannier interpolation scheme for e-d matrix elements and apply it to example calculations of vacancy defects in semiconductors and metals. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 673 | Capturing non-perturbative electron-phonon effects in real materials using DMFT | Denchfield, Adam; Park, Hyowon; Littlewood, Peter | Dynamical Mean Field Theory (DMFT) can capture dynamical correlation effects on real materials by combining with Density Functional Theory (DFT) and solving the DMFT equation self-consistently within the multi-orbital Hubbard model extracted from DFT. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 674 | Computation of Phonon-Mediated Resistivity in Sr2RuO4 | Goudreault, Felix Antoine; Cote, Michel; Giustino, Feliciano; Ponce, Samuel | Computation of Phonon-Mediated Resistivity in Sr2RuO4 | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 675 | Ab initio study of spin and momentum relaxation in Elliott-Yafet spin decoherence | Park, Jinsoo; Zhou, Jin-Jian; Bernardi, Marco | Here, we use our recently developed first-principles method [1] to compute independently and analyze the e-ph spin-flip and momentum-scattering interactions. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 676 | Ab Initio Approach for Exciton Dynamics | Chen, Hsiao-Yi; Bernardi, Marco | We apply our approach to transition metal dichalcogenides, focusing on the time scale for exciton valley decoherence and on exciton transport and relaxation. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 677 | Phonon-limited carrier mobility in semiconductors: importance of the dynamical quadrupoles | Brunin, Guillaume; Miranda, Henrique; Giantomassi, Matteo; Royo, Miquel; Stengel, Massimiliano; Gonze, Xavier; Rignanese, Gian-Marco; Hautier, Geoffroy | In this work, we analyze the role played by the dynamical quadrupoles and show that an accurate interpolation is obtained only when both dipolar and quadrupolar fields are taken into account. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 678 | First-principles charge transport including electron-two-phonon scattering processes | Lee, Nien-En; Zhou, Jin-Jian; Chen, Hsiao-Yi; Bernardi, Marco | In this talk, we address the question of how the e-2ph processes affect transport. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 679 | Ab Initio Study of Impurity and Defect Scattering of Electrons in Nb and Nb3Sn* | Sitaraman, Nathan; Arias, Tomas | This talk will present ab initio density functional theory results on the effect of defects and impurities in Nb and Nb 3Sn on electron mean free path at cryogenic temperatures. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 680 | Anharmonicity and Ultra-Low Thermal Conductivity in Lead-Free Halide Double Perovskites | Klarbring, Johan; Hellman, Olle; Abrikosov, Igor; Simak, Sergei | In this talk I present our first-principles study of the lattice vibrations in Cs2AgBiBr6, the prototypical lead-free halide double perovskite, and show that it is very soft and highly anharmonic, in particular in regards to tilting of AgBr 6 and BiBr 6 octahedra and for motion along the Ag-Br-Bi bond. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 681 | Interfacial thermal transport between large lattice mismatch materials enhanced by atomic defects | Lu, Zexi; Sushko, Petr; Peles, Amra; Chaka, Anne | In this study, we aim to reveal the relationship between interfacial thermal transport and defects, and establish its connection with underlying phonon-interfacial defect scattering mechanisms. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 682 | Nonperturbative Estimates of Electrical Current in 2D Dirac Systems – A MoS2 Example | N. Carvalho, David | Here, we propose an approach to construct observables, through the use of a suitable Magnus expansion and, with it, study the effect of shining light and deforming the sample on the produced current of arbitrary chemical potential and temperature. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 683 | Driven Imposters: Controlling Expectations in Solid State Systems | McCaul, Gerard; Orthodoxou, Christopher; Jacobs, Kurt; Booth, George; Bondar, Denys | We present a model to control the observables of a general many-body electron system driven by an incident laser field. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 684 | Noise mediated mixing in a tunnel junction | Houle, Samuel; Pinsolle, Edouard; Rivard, Joffrey; Lupien, Christian; Reulet, Bertrand | We demonstrate the use of a tunnel junction as a noise mediated mixer: the junction excited at two frequencies (around 20GHz) generates a noise which amplitude is modulated at the difference frequency. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 685 | Modeling Spontaneous Charge Transfer at Metal / Organic Hybrid Heterostructures | Ozcelik, Ongun; Li, Yingmin; Xiong, Wei; Paesani, Francesco | We present the HD-VSFG responses of the metal/P3HT heterojunctions containing both regio-regular and regio-random P3HT structures and show that the intensity of non-resonant signal is directly correlated with the computed electronic structure and the level of spontaneous charge transfer at these interfaces. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 686 | Enhancement of superconductivity in organic-inorganic hybrid topological materials | Zhang, Haoxiong; Rousuli, Awabaikeli; Shen, Shengchun; Zhang, Kenan; Wang, Chong; Luo, Laipeng; Wang, Jizhang; Wu, Yang; Xu, Yong; Wenhui, Duan; Yao, Hong; Yu, Pu; Zhou, Shuyun | Here we report a generic, experimentally convenient approach to manipulate the interlayer coupling in bulk MoTe 2 and WTe 2 single crystals through organic cation intercalation. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 687 | Pressure Control of Crystal Symmetry, Fermi Surface Reconstruction and Superconductivity in Weyl semimetal MoTe2 | Yildirim, Taner; Liu, I-Lin; Heikes, Colin; Eckberg, Chris; Metz, Tristin; Ran, Sheng; Ratcliff, William; Paglione, Johnpierre; Butch, Nicholas | In this talk we present neutron scattering and transport mreasuremens along with Density functional theory (DFT) calculations to suggest a path towards the realization and control of these topological states of the type-II Weyl semimetal and superconductor MoTe 2 through the application of pressure [1]. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 688 | Discovering topological surface states of Dirac points in an acoustic crystal | cheng, hengbin; Sha, Yixin; Liu, Rongjuan; Fang, Chen; Lu, Ling | Utilizing the proposed glide and time-reversal symmetries, we theoretically design and experimentally verify an acoustic crystal of two frequency-isolated three-dimensional Dirac points with Z 2 monopole charges and four gapless helicoid surface sheets. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 689 | Time-resolved x-ray diffraction study of acoustic phonons in TaAs | Lee, Min-Cheol; Sirica, Nicholas; Teitelbaum, Samuel W.; Trigo, Mariano; Pean Munoz, Gilberto; Krapivin, Viktor; Huang, Yijing; Reis, David; Maznev, Alexei; Shi, Jiaojian; Nelson, Keith; Tutchton, Roxanne; Zhu, Jian-Xin; Qiu, Xianggang; Yarotski, Dzmitry; Prasankumar, Rohit | We utilized femtosecond x-ray pulses to investigate acoustic phonon oscillations in TaAs. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 690 | Spectral signatures of exciton-polarons in two-dimensional hybrid lead-halide perovskites | Thouin, Felix; Silva, Carlos | We here show using advanced optical probes that features within this fine-structure correspond to exciton-polarons of distinct polaronic nature. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 691 | Density functional perturbation theory with subspace iteration | Bohloul, Saeed; Michaud, Vincent; Guo, Hong | In this work, we report a new approach to overcome this bottleneck of DFPT, the perturbed Chebyshev-filtered subspace iteration (PCFSI) method, implemented in real space. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 692 | Theories, designs, and applications of thermal metamaterials | Xu, Liujun; Yang, Shuai; Huang, Jiping | This trend was mainly driven by the emerging field of thermal metamaterials in the last decade.This report mainly introduces the new progress of thermal metamaterials in three aspects: new functions, multi-particle systems, and intelligentization. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 693 | Optical Properties of Complex Oxides RbFe(MoO4)2, RbFe(SO4)2, and RbFe(SeO4)2 | Owen, Rachel; Drueke, Elizabeth; Albunio, Charlotte; Admasu, Alemayehu; Yang, Junjie; Cheong, Sang-Wook; Cundiff, Steven; Zhao, Liuyan | Here we explore a group of similar such complex oxides: RbFe(MoO 4) 2, RbFe(SO 4) 2, and RbFe(SeO 4) 2. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 694 | Nonlinear optics with ionizing radiation and ultrafast lasers: progress toward measuring the complete electric field of XFEL pulses | Peters, William; Jones, Travis; Sandberg, Richard; Bowlan, Pamela | Here we describe measurement approaches in which an optical laser interacts with an interference pattern from the unknown XFEL pulse, referred to as a transient grating or as four wave mixing. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 695 | Critical Behaviors of Anderson Transitions in Three Dimensional Orthogonal Classes with Particle-hole Symmetries | Luo, Xunlong; Xu, Baolong; Ohtsuki, Tomi; Shindou, Ryuichi | From transfer-matrix calculation of localization lengths and their finite-size scaling analyses, we evaluate critical exponent of the Anderson transition in three dimensional (3D) orthogonal class with particle-hole symmetry, class CI, as ν = 1.16 [ .14, .18 ]. | Session 45: Electrons, Phonons, Electron Phonon Scattering, and Phononics |
| 696 | Magneto-Ionic Control of Heterostructures and Interfaces | Liu, Kai | In studies of cuprates, we show a simple, scalable approach to tune superconductivity [4]. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 697 | Tuning Electrochemical Response in Ion-Gel-Gated La1-xSrxCoO3-δ Films via Sr-doping and strain | CHATURVEDI, VIPUL; Postiglione, William; Yu, Biqiong; Tabis, Wojciech; Hameed, Sajna; Biniskos, Nikolaos; Zhou, Hua; Zhang, Zhan; Greven, Martin; Leighton, Chris | Here, we present a study of the Sr-doping and strain dependence of the ion-gel gate response of La 1-xSr xCoO 3-δ (LSCO) films (0 < x < 0.7), using transport, magnetometry, and operando synchrotron X-ray diffraction. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 698 | Insight into the Electronic Phase Separation in Perovskite Manganites: The Role of Charge-Orbital Ordering in the Interface Region | Wang, Zhe; Wu, Ruqian | Using density functional theory calculations, we investigated the charge-orbital ordering (COO) in both the AFM and FM/AFM interface regions of La 1-xSr xMnO3 (LSMO). | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 699 | Engineering Magnetic Interactions in Complex Oxide Heterostructures | Kane, Alexander; Feng, Mingzhen; Ahlm, Nolan; Li, Binzhi; Byers, J.; Chopdekar, Rajesh; Shafer, Padraic; N’Diaye, Alpha; Browning, Nigel; Lauter, Valeria; Mehta, Apurva; Arenholz, Elke; Takamura, Yayoi | We find that the proportion of the Co 2+ ion-rich LSCO layer and magnitude of exchange bias shift depends sensitively on parameters such as individual layer thicknesses, epitaxial strain state, BO6 octahedral tilt pattern of the underlying substrate, and stacking order of the layers. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 700 | High temperature magnetism and charge ordering in multiferroic (LuFeO3)m/(LuFe2O4)1 (m = 3, 7, 9) | Fan, Shiyu; Das, Hena; Smith, Kevin; R’ebola, Alejandro; Mundy, Julia; Brooks, Charles; Holtz, Megan; Ramesh, Ramamoorthy; Muller, David; Schlom, Darrell; Fennie, Craig; McGill, Stephen; Musfeldt, Janice | We combined optical spectroscopy, magnetic circular dichroism, and first principles calculations to uncover the microscopic origin of the high temperature magnetism in multiferroic superlattices (LuFeO 3) m/(LuFe 2O 4) 1, as well as the charge ordered state in the m = 3 case. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 701 | Tunable Perpendicular Magnetic Anisotropy in Multiferroic Oxides | Lu, Xuezeng; Rondinelli, James | Here we present design rules to realize electric-field control of perpendicular magnetic anisotropy (PMA) utilizing hybrid improper ferroelectricity by scaffolding simple perovskite oxides into ultrashort period superlattices, (ABO 3) 1/(A’BO 3) 1, and in multiferroic AA’BB’O 6 double perovskites. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 702 | Prediction of a Giant Magnetoelectric Cross-Caloric Effect Around a Tetracritical Point in Multiferroic SrMnO3 | Edström, Alexander; Ederer, Claude | We study the magnetoelectric and electrocaloric response of strain-engineered, multiferroic SrMnO 3, using a phenomenological Landau theory with all parameters obtained from first-principles-based calculations. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 703 | Effects of Three-Dimensional Strain on LaCoO3 Thin Films | Rodriguez, Ronaldo; Joshi, Toyanath; Belanger, David; Lederman, David | Effects of Three-Dimensional Strain on LaCoO3 Thin Films | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 704 | Emergent antiferromagnetism in diamagnetically substituted pseudospin-1/2 iridate thin film | Yang, Junyi; Hao, Lin; Cui, Qi; Lin, Jiaqi; Horak, Lukas; Karapetrova, Jenia; Kim, Jong Woo; Ryan, P.; Dean, Mark; Cheng, Jinguang; Liu, Jian | Combined with physical properties measurements and synchrotron-based x-ray diffraction and resonant x-ray magnetic scattering, we can resolve its G-type antiferromagnetic structure and further elucidate the structural modulation of its magnetic properties. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 705 | Weyl semimetal thin film Eu1-xSmxTiO3 on LSAT (001): field-polarized long-range order and interfacial ferromagnetism | Porter, Zach; Need, Ryan; Ahadi, Kaveh; Zhao, Yang; Xu, Zhijun; Kirby, Brian; Lynn, Jeffrey; Stemmer, Susanne; Wilson, Stephen | Here we investigate the interplay between magnetism and transport behavior by studying the evolution of magnetic order in thin film samples of biaxially strained and electron-doped EuTiO 3 under an applied field. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 706 | Emergent Ferromagnetism in Protonated CaRuO3 | Shen, Shengchun; Yu, Pu | Here we report the emergence of an itinerant ferromagnetic state from a paramagnetic metallic CaRuO 3 through electrically induced protonation during ionic liquid gating. | Session 46: Emergent Magnetism in Oxide Films and Heterostructures |
| 707 | Z2xZ2 magnetic domains and magnetic moment disproportionation in the spin-orbit Mott insulator Sr2IrO4 | Kim, Bumjoon; Park, Sunwook; Kim, Hoon; Kim, J.-W.; Subedi, Alaska | In this talk, I will discuss on a new aspect of pseudospins; they show propensity to spontaneously disproportionate and lead to rich magnetic structures where symmetrically equivalent sites are decorated with magnetic moments of different magnitudes. | Session 47: Emergent magnetism in correlated electron systems |
| 708 | Exploring magnetic frustration in a square-lattice metallic system: spin fluctuations in 15% Fe-doped CaCo2As2 | Ueland, Benjamin; Li, Bing; Sapkota, Aashish; Nediadath Sathyanadhan, Sangeetha; Johnston, David; Goldman, Alan; Perring, Toby; Kreyssig, Andreas; McQueeney, Robert | Instead of the walls of magnetic fluctuations found for x = 0, we rather find ferromagnetic-like fluctuations emerging from zone centers that, depending on the energy, is quickly suppressed with increasing momentum transfer. | Session 47: Emergent magnetism in correlated electron systems |
| 709 | Nonreciprocal directional dichroism effect in Ni3TeO6 in the toroidal geometry | Park, Kiman; Kim, Heung-Sik; Yokosuk, Michael; Yang, Junjie; Kim, Jaewook; Goryca, Mateusz; Crooker, Scott; Haule, Kristjan; Cheong, Sang-Wook; Vanderbilt, David; Musfeldt, Janice | We focus on the toroidal geometry where polarization is perpendicular to the chiral spin arrangement, and light is propagating orthogonal to both. | Session 47: Emergent magnetism in correlated electron systems |
| 710 | Magnetic structure in square cupola compound Ba(TiO)Cu4(PO4)4: 31P NMR Study | Stern, Raivo; Heinmaa, Ivo; Rästa, Riho; Kimura, Kenta; Kimura, Tsuyoshi | From K vs χ plot we determined hyperfine field values H a hf = 765 mT/μ B and H c hf = 740 mT/μ B for magnetic field oriented along a- and c-axis, respectively. | Session 47: Emergent magnetism in correlated electron systems |
| 711 | The Origin of Ising Magnetism in Ca3Co2O6 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 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 47: Emergent magnetism in correlated electron systems |
| 712 | Finite, disordered chains of local and correlated moments in transition metal oxides | Simonson, Jack; Franco, Cristian; Wustrow, Allison; Baccarella, Alicia; Umana, Jaylyn; Burgos, Francisco; Steinke, Lucia; Dooryhee, Eric; Aronson, Meigan; Neilson, James | We report the results of in situ diffraction experiments probing the synthetic pathways that yield high quality single crystals of these compounds. | Session 47: Emergent magnetism in correlated electron systems |
| 713 | Complex magnetism and magnetic compensation in metal tellurate (Mn,Ni)3TeO6 | Won, Choongjae; Cheong, Sang-Wook | From magnetic susceptibility, and specific heat measurements, we discover ferrimagnetic transition and magnetic compensation state. | Session 47: Emergent magnetism in correlated electron systems |
| 714 | High-energy nonreciprocal directional dichroism in a chiral magnet | Yokosuk, Michael; Kim, Heung-Sik; Hughey, Kendall; Kim, Jaewook; Stier, Andreas; O’Neal, Kenneth; Yang, Junjie; Crooker, Scott; Haule, Kristjan; Cheong, Sang-Wook; Vanderbilt, David; Musfeldt, Janice | In a significant conceptual advance, we use first principles methods to analyze how the Ni 2+ d-to-d on-site excitations develop magnetoelectric character and present a microscopic model that unlocks the door to theory-driven discovery of chiral magnets with nonreciprocal properties. | Session 47: Emergent magnetism in correlated electron systems |
| 715 | Probing Spin-Excitaions above the Ground State of 1T-TaS2 | Silber, Itai; Kimchi, Itamar; Graf, David; Kanigel, Amit; Dagan, Yoram | We analyse the low temperature specific heat data and torque magnetometry measurements to isolate the contribution of the spin excitations to the magnetization from the large background response. | Session 47: Emergent magnetism in correlated electron systems |
| 716 | Competition of itinerant magnetic states in SrCo2As2 from RPA spin susceptibility | Nedic, Ana-Marija; Christensen, Morten Holm; Lee, Yongbin; Fernandes, Rafael; McQueeney, Robert; Ke, Liqin; Orth, Peter | Here, we perform a fully itinerant analysis of the magnetic properties of these materials based on a tight-binding model obtained from DFT calculations for the bandstructure. | Session 47: Emergent magnetism in correlated electron systems |
| 717 | Quantum-to-classical correspondence in two-dimensional Heisenberg models | Wang, Tao; Cai, Xiansheng; Chen, Kun; Prokof’ev, Nikolai; Svistunov, Boris | We employ the bold diagrammatic Monte Carlo method to explore the universality of QCC by considering three different two-dimensional spin-1/2 Heisenberg models. | Session 47: Emergent magnetism in correlated electron systems |
| 718 | Theoretical Prediction of Bulk Rashba Effect in Pyroelectric Antiferromagnet BiCoO3 | Yamauchi, Kunihiko; Barone, Paolo; Picozzi, Silvia | Theoretical Prediction of Bulk Rashba Effect in Pyroelectric Antiferromagnet BiCoO3 | Session 47: Emergent magnetism in correlated electron systems |
| 719 | Fermion Hubbard model on non-bipartite lattices: flux problem, gauge fields and emergent chirality | Zheng, Wayne | We prove this conclusion for Hubbard interacting fermions by means of a generalized reflection positivity technique. | Session 47: Emergent magnetism in correlated electron systems |
| 720 | Scanned-probe study of spin pumping from Y3Fe5O12 into two-dimensional materials using ferromagnetic resonance force microscopy | Wu, Guanzhong; Wang, Dongying; Muzzio, Ryan; Cheng, Yang; Cao, Guixin; Watanabe, Kenji; Taniguchi, Takashi; Lau, Chun Ning; Yang, Fengyuan; Singh, Simranjeet; Katoch, Jyoti; Bockrath, Marc; Hammel, P Chris | Here we report a study of spin pumping in YIG/graphene heterostructures using local, force detected ferromagnetic resonance (FMR). | Session 47: Emergent magnetism in correlated electron systems |
| 721 | Localized gap states in oxides and their anti-doping | Malyi, Oleksandr; Zunger, Alex | We find that this is a generic behavior for a class of materials and find inverse-design principles for detecting such materials. | Session 47: Emergent magnetism in correlated electron systems |
| 722 | Charge disorder induced magnetic order | Hou, Jinning; Tan, Yuting; Ku, Wei | We propose a scenario of inducing magnetic order via charge disorder in systems with coexisting local moment and itinerant degrees of freedom. | Session 47: Emergent magnetism in correlated electron systems |
| 723 | Magnetic avalanches induced by magnetic sweep rate in a cluster glass | Chikara, Shalinee; Chern, Gia-Wei; Harrison, Neil; Singleton, John; Civale, Leonardo; Mitchell, John; Zapf, Vivien | We develop a model effectively showing that the magnetic interactions between the clusters are controlled by the magnetic field sweep rate. | Session 47: Emergent magnetism in correlated electron systems |
| 724 | The Role of Charge Doping in High Entropy Perovskite Oxides | Mazza, Alessandro; Sharma, Yogesh; Skoropata, Elizabeth; Zhang, Wenrui; Heitmann, Thomas; Charlton, Timothy; Freeland, John; Ward, Thomas | We will present our recent stabilization of single crystal epitaxial films of the ABO 3 perovskite, La(Cr 0.2Mn 0.2Fe 0.2Co 0.2Ni 0.2)O 3. | Session 47: Emergent magnetism in correlated electron systems |
| 725 | 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: Emergent magnetism in correlated electron systems |
| 726 | The Role of Oxygen Vacancies in the Magnetic and Electronic Structure of La0.7Sr0.3MnO3 | Romestan, Zachary; Garcia-Castro, A. C.; He, Xu; Holcomb, Mikel; Romero, Aldo | In our investigation, we consider the role of oxygen vacancies on the magnetic, electronic, and structural properties of La 0.7Sr 0.3MnO 3-δ within the DFT+U formalism. | Session 47: Emergent magnetism in correlated electron systems |
| 727 | Insulating antiferromagnetism in VTe | Parker, David; Sanjeewa, Liurukara; Wang, Xiaoping; Cooper, Valentino; Liu, Yaohua; Sefat, Athena | We report a comprehensive theoretical and experimental study on the vanadium monotelluride VTe, which crystallizes in the NiAs hexagonal structure. | Session 47: Emergent magnetism in correlated electron systems |
| 728 | On-chip terahertz characterization of the antiferromagnet CaFe2O4 | Heligman, Daniel; Resnick, Rachel; Zhang, Lunyong; Kim, Jae Wook; Cheong, Sang-Wook; Valdes Aguilar, Rolando | We report on the magnetic excitations of the antiferromagnet CaFe 2O 4 as measured with time-domain terahertz spectroscopy via an on-chip device. | Session 47: Emergent magnetism in correlated electron systems |
| 729 | Ferrimagnetism in High Entropy Transition Metal Spinel Oxides | Johnstone, Graham; Hallas, Alannah | In this talk we will present a robust characterization of their magnetic and electronic ground states via heat capacity and resistivity measurements. | Session 47: Emergent magnetism in correlated electron systems |
| 730 | Giant Electric Field Modulation of Magnetism in Ferrimagnetic Heusler Heterostructures | SUN, QILONG; Kwon, Sohee; Kioussis, Nicholas | In this talk, we will present predictions of ab initio electronic structure calculations of the VCMA of Ir/Mn 3Ga/MgO heterostructures, in which the ultrathin ferrimagnetic Mn 3Ga has the tetragonal DO 22 structure. | Session 47: Emergent magnetism in correlated electron systems |
| 731 | Hybrid Purification and Sampling Approach for Thermal Quantum Systems | Chen, Jing; Stoudenmire, Miles | We propose an algorithm combining two methods for studying finite-temperature quantum systems with tensor networks. | Session 47: Emergent magnetism in correlated electron systems |
| 732 | Fermi surface investigation of intermetallic La2Pt3Ge5 | Green, Elizabeth; Klotz, Johannes; Goetze, Kathrin; Foerster, Tobias; Uhlarz, Marc; McCollam, Alix; Neu, Jennifer; Siegrist, Theo; Gottschall, Tino; Wosnitza, Joachim; Wang, Kefeng; Petrovic, Cedomir | To fill this void, we performed de Haas-van Alphen effect measurements on La 2Pt 3Ge 5, which was reported to have the highest critical temperature in the R 2T 3X 5 family, Tc ~ 8.1 K [1], though the presence of superconductivity is a topic of debate [2]. | Session 47: Emergent magnetism in correlated electron systems |
| 733 | High-field resonant torsion magnetometry as a probe of magnetic phases in honeycomb lattice Na2IrO3 | Pocs, Christopher; Leahy, Ian; Siegfried, Peter; Cao, Gang; Shekhter, Arkady; McDonald, Ross; Lee, Minhyea | Our analysis of the magnetoanisotropy reveals unusual field and angular dependence at high field and a possible signature of a field-driven transition to a quantum disordered state, providing strong evidence for a potential quantum spin liquid phase at high field. | Session 47: Emergent magnetism in correlated electron systems |
| 734 | Quasi-2D magnon identification in antiferromagnetic FePS3 via magneto-Raman spectroscopy | Simpson, Jeffrey; McCreary, Amber; Mai, Thuc; McMichael, Robert; Douglas, Jason; Butch, Nicholas; 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 47: Emergent magnetism in correlated electron systems |
| 735 | Electronic and magnetic state of LaMnO3/SrTiO3 heterostructures: Effect of local correlation and nonlocal exchange | Banerjee, Hrishit; Janson, Oleg; Held, Karsten; Saha-Dasgupta, Tanusri; Aichhorn, Markus | We use 3 different computational approaches: (a) density functional theory (DFT) with Hubbard U(DFT+U), (b) DFT + dynamical mean-field theory (DMFT), and (c) DFT + Hartree Fock (HF) as a hybrid functional. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 736 | Ultimate strength measurements on freestanding SrTiO3 thin films | Harbola, Varun; Crossley, Samuel; Singh, Prastuti; Xu, Ruijuan; Hwang, Harold | Here we report measurements of the ultimate strength of SrTiO 3 thin films using an atomic force microscope (AFM) by impinging upon a freestanding drumhead with an AFM tip. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 737 | Local modification of superconductivity in few unit cell thick high-TC Bi2Sr2CaCu2O8+δ superconductor | Ghosh, Sanat; Vaidya, Jaykumar; Datta, Sawani; Pandeya, Ram; Jangade, Digambar; Maiti, Kalobaran; Thamizhavel, A.; Deshmukh, Mandar | Here we report transport studies on one of the high T C cuprate superconductors namely Bi 2Sr 2CaCu 2O 8+ δ , an easily exfoliable Van der Waals material having superconducting transition temperature of 85K. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 738 | Proving High Temperature Superconductivity in Monolayer Bi2Sr2-xLaxCuO6+δ | Luo, Hengsheng; Ma, Liguo; Yu, Yijun; Cai, Peng; Song, Dongjoon; Zhong, Ruidan; Shen, Jian; Gu, Genda; Eisaki, Hiroshi; Chen, Xianhui; Zhang, Yuanbo | We are able to tune the doping level of Bi2201 by annealing the sample in vacuum or ozone, and study the strongly correlated electronic states in Bi2201 over the entire phase diagram in a single sample. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 739 | Single-domain to Multi-domain Transition Due to Phase Separation in (La1-yPry)1-xCaxMnO3 Thin Films | Paykar, Ashkan; Biswas, A. | Single-domain to Multi-domain Transition Due to Phase Separation in (La1-yPry)1-xCaxMnO3 Thin Films | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 740 | Effects of epitaxial strain and oxygen underdoping on order parameter competition in manganite/cuprate thin-film heterostructures | Zhang, Chao; Zhang, Hao; Nguyen, Anh; Gredig, Thomas; Kang, Min Gu; Comin, Riccardo; Wei, John | To distinguish the role of magnetism from other factors that affect superconductivity in c-axis La 2/3Ca 1/3MnO 3/YBa 2Cu 3O 7-δ(LCMO/YBCO) heterostructures, we grow and characterize various perovskite/YBCO/perovskite trilayers, using ferromagnetic LCMO, paramagnetic LaNiO 3 (LNO), and orthorhombic PrBa 2Cu 3O 7-δ (PBCO) as the sandwiching layers. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 741 | Creating Emergent Phases in Transition Metal Oxides | radovic, milan | Employing Angle-Resolved Photoemission Spectroscopy (ARPES) we found ways to manipulate the 2DEG and, consequently, to tune electronic properties of titanates surfaces (SrTiO3, TiO2-anatase and CaTiO3). | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 742 | Electrically Controlled Intrinsic Tunneling in Dynamically Phase Separated Manganites | Shakya, Ambika; Biswas, A. | We used microstructured gold contact patterns on LPCMO thin films to apply a non-uniform electric field and simultaneously measure the resistance vs. temperature ( R-T) behavior. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 743 | Electronic and magnetic properties in three-component manganite films – the role of ordered interfaces and ionic size effects | Kengle, Caitlin; Warusawithana, Maitri; Brown, Dakota; Payne, James; Pekarek, Thomas | We will discuss how ionic size effects and ordered interfaces affect the electronic and magnetic properties of these samples. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 744 | Superconductivity in a Metal/Quantum Dimer Heterostructure | Gerber, Eli; She, Jian-Huang; Kim, Choong Hyun; Fennie, Craig; Lawler, Michael; Kim, Eun-Ah | Recently we we proposed a new approach to engineering exotic superconductors based on a metal/quantum spin ice heterostructure. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 745 | Investigation of the Defect-Tolerance of Chalcogenide Perovskites | Luo, Jiang; ZHANG, ZHAOHAN; Zhao, Boyang; Chen, Huandong; Ravichandran, Jayakanth; Mishra, Rohan | We have used BaZrS 3 as a prototype chalcogenide perovskite and investigated its defect tolerance to intrinsic point defects using a combination of density-functional-theory calculations, spectroscopic and transport measurements. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 746 | Variation of defect states with the number of layers in 2D materials | Wang, Dan; Sundararaman, Ravishankar | Here, we used a recently developed continuum model [1] to explore the layer-dependent effects. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 747 | Tunable High-Temperature Superconductivity in Monolayer Bi2Sr2CaCu2O8+δ | Yu, Yijun; Ma, Liguo; Cai, Peng; Zhong, Ruidan; Ye, Cun; Shen, Jian; Gu, Genda; Chen, Xianhui; Zhang, Yuanbo | Here, we developed a fabrication process that enabled us to produce intrinsic monolayer crystals of high-temperature superconductor Bi 2Sr 2CaCu 2O 8+δ (Bi-2212; here monolayer refers to a half unit cell) and probe their transport properties. | Session 48: Emerging Phenomena & Defects in Transition Metal Oxides and 2D Materials |
| 748 | Novel exciton transport in double-layer graphene structures | Li, Jia; Zeng, Yihang; Liu, Xiaoxue; Shi, Qianhui; Watanabe, Kenji; Taniguchi, Takashi; Hone, James; Dean, Cory | In this talk, I will discuss novel exciton phases in various double-layer structures characterized by exotic transport properties. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 749 | Tunable polarons in a carbon nanotube electromechanical resonator | De Bonis, Sergio; Samanta, Chandan; Yang, Wei; Urgell, Carles; Stamenic, Biljana; Thibeault, Brian; Pistolesi, Fabio; Bachtold, Adrian | We demonstrate the formation of polarons in a nanotube electromechanical resonator by increasing the effect of the electron-phonon interaction to an unprecedented level. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 750 | Optical transition dipoles in quasi-two dimensional semiconductor nanomaterials | Ma, Xuedan | In this work, we investigate the intrinsic optical transition dipole moments in quasi-two dimensional semiconductor nanomaterials, namely semiconductor nanoplatelets and quantum rings, to understand the influence of geometry and electronic structures on the transition dipole moments. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 751 | True Bilayer Exciton Condensate of One-Dimensional Electrons | Kantian, Adrian | We theoretically predict that a true bilayer exciton condensate, characterized by off-diagonal long-range order and global phase coherence, can be created in one-dimensional solid state electron systems. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 752 | Can trions crystallize in TMDC monolayers? | Kezerashvili, Roman | We show how the reduction of dimensionality affects the binding energy of trions and their crystallization in TMD monolayers. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 753 | Direct Visualization of Exciton Transport in Semiconductor Quantum Dot Nanostructures Using Time-Resolved Superresolution Microscopy | Van Orden, Alan; Dunlap, Megan; Ryan, Duncan; Goodwin, Peter; Werner, James; Hollingsworth, Jennifer; Gelfand, Martin | 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 and Exciton Transport in Nanostructures |
| 754 | Electron-hole superfluidity controlled by a periodic potential in double layers of two-dimensional material | Berman, Oleg; Kezerashvili, Roman; Lozovik, Yurii; Ziegler, Klaus | We propose to control of electron-hole superfluidity in semiconductor coupled quantum wells and double layers of 2D material by an external periodic potential [1]. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 755 | Exciton- and phonon-mediated electron ultrafast dynamics in semiconducting carbon nanotubes | Dal Forno, Stefano; Battiato, Marco | In this work we study the role of electron, hole, phonon and exciton coupling in (6,5) SWCNTs by theoretically modelling the experimental time-resolved absorption spectrum. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 756 | Electroluminescence from multi-particle exciton complexes in transition metal dichalcogenide semiconductors | Paur, Matthias; Molina-Mendoza, Aday J.; Bratschitsch, Rudolf; Watanabe, Kenji; Taniguchi, Takashi; Mueller, Thomas | Here we report electroluminescence from bright and dark excitons, negatively charged trions and neutral and negatively charged biexcitons, generated by a pulsed gate voltage, in hexagonal boron nitride encapsulated monolayer WSe2 and WS2 with graphene as electrode. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 757 | Strong plasmon coupling to high-energy band-nested excitons in 2D TMDCs | Rose, Aaron; Dunklin, Jeremy; Zhang, Hanyu; Nanayakkara, Sanjini; Miller, Elisa; van de Lagemaat, Jao | We show Rabi splitting of 244 meV at the C-exciton in the two-dimensional (2D) transition metal dichalcogenide (TMDC) MoS 2. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 758 | Study of exciton diffusion in carbon-nanotube thin-films | Li, Yichen; Belling, Samuel; Davoody, Amirhossein; Knezevic, Irena | Given the fact that the exciton-transfer properties are directly related to improving the efficiency of these devices, it is crucial to develop a model of exciton diffusion in various carbon nanotube composites and study the diffusion mechanism. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 759 | Electric Field Effect of TC in Thin Flakes of the Excitonic Insulator Ta2NiSe5 | Mastalish, Michael; Fereidouni, Arash; Pandey, Krishna; Basnet, Rabindra; Hu, Jin; Churchill, Hugh | We investigated the electric field effect of the excitonic insulator transition temperature in a device fabricated with thin (15 nm) Ta 2NiSe 5. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 760 | Potential gradient control of room-temperature triangular-whispering gallery polariton condensate | Song, Hyun Gyu; Choi, Sunghan; Park, Chung Hyun; Gong, Su-Hyun; Lee, Chulwon; Kwon, Min Sik; Choi, Dae Gwang; Woo, Kie Young; Cho, Yong-Hoon | We introduce a room-temperature polariton system with low disorder capable of one-dimensional (1D) ballistic extension. | Session 49: Excitons and Exciton Transport in Nanostructures |
| 761 | Giant nonlieaner optical modulation based on layered materials beyond EFISH | Wang, Ying; Xiao, Jun; Yang, Sui; Zhang, Xiang | We report an electrically controlled new strategy to achieve giant and broadband modulation of second-order optical nonlinearities with an ultra-large modulation strength as well as efficiency. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 762 | Probing the Influence of Dielectric Environment upon Volume-confined Hyperbolic phonon Polaritons | Fali, Alireza; White, Samuel; Folland, Thomas G; Aghamiri, Neda; Caldwell, Joshua; Haglund, Richard; Abate, Yohannes | We employ nano-scale imaging and spectroscopy techniques to elucidate the characteristics of HPhPs to elucidate polariton characteristics as a function of the complex refractive index of the substrate, including the impact of both the real and imaginary contributions. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 763 | Polarized Raman spectroscopy in monolayer ReSe2 | Carvalho de Resende, Geovani; Carvalho, Bruno; Pimenta, Marcos | In this work, polarized Raman spectroscopy is used to investigate the anisotropic behavior in monolayer ReSe2. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 764 | Langmuir-Blodgett of Black Phosphorus Thin Films and Photodiodes | Mao, Jian; Kena-Cohen, Stephane | We will present our results on the development of a Langmuir-Blodgett (LB) protocol which is well suitable for assembling BP nanosheets into thin films. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 765 | Photocurrent Spectroscopy of Titanium Trisulfide Nanoflakes | Lian, Zhen; Wang, Tianmeng; Li, Zhipeng; Shi, Sufei | In this work, we carry out low-temperature polarization-dependent photocurrent spectroscopy characterization of TiS3 ribbons. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 766 | Substrate-Mediated Hyperbolic Phonon Polaritons in MoO3 | Schwartz, Jeffrey; Le, Son; Krylyuk, Sergiy; Davydov, Albert; Centrone, Andrea | This work enhances the ability to engineer nanophotonic devices by leveraging substrate morphology to control polariton propagation. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 767 | Giant second harmonic generation from polar van der Waals Bismuth tellurohalide semiconductors | Padmanabhan, Prashant; Gilinsky, Samuel; Kwock, Kevin; Sirica, Nicholas; Kim, Jaewook; Cheong, Sang-Wook; Prasankumar, Rohit | Here, we report the first second harmonic generation (SHG) studies of the bulk polar semiconductors BiTeBr and BiTeI. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 768 | Nanoscale imaging and spectroscopy of charge carrier distribution with terahertz and mid infrared near-field nanoscopy | Aghamiri, Neda; Huth, Florian; Huber, Andreas; Fali, Alireza; Hillenbrand, Rainer; Abate, Yohannes | We introduce hyperspectral THz nano-imaging by combining scattering-type scanning near-field optical microscopy (s-SNOM) with THz time-domain spectroscopy (TDS). | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 769 | Raman Studies on Polytypism in Layered Gallium Selenide | Lim, Soo Yeon; Lee, Jae-Ung; Kim, Jung Hwa; Liang, Liangbo; Kong, Xiangru; Nguyen, Thanh-Huong; Lee, Zonghoon; Cho, Sunglae; Cheong, Hyeonsik | We found different ultra-low-frequency Raman spectra of inter-layer vibrational modes even for the same thickness due to GaSe polytypism. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 770 | Ultrafast Carrier Recombination from Quantum Pillars in Black Silicon | Kalem, Seref | We report on ultrafast photoluminescence(PL) phenomena from black silicon produced by ion etching using chlorine plasma. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 771 | Anisotropic optical and structural properties of hexagonal boron nitride epilayers probed by optical ellipsometry | McKay, Michael; Li, Jing; Lin, Jingyu; Jiang, Hongxing | Anisotropic optical and structural properties of hexagonal boron nitride epilayers probed by optical ellipsometry | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 772 | Unraveling nonlinear formation and relaxation of excitons in atomically thin 2D semiconductors | Strasbourg, Matthew; Johns, Cory; Darlington, Thomas; Schuck, Jim; Hone, James; Borys, Nicholas | These studies reveal a complex interplay between multiexciton states and single-exciton states in 2D materials that depends on both the density and excitation energy of the initial exciton population. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 773 | Dipole Orientation Shift of Ga2Se2 by Quantum Confinement | Xiao, Ke; Yan, Tengfei; Cui, Xiaodong | In this report we study the direction-resolved photoluminescence of 2D Ga 2Se 2 at various thickness. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 774 | Valley Phonons and Exciton Complexes in a Monolayer Semiconductor | He, Minhao; Rivera, Pasqual; Van Tuan, Dinh; Wilson, Nathan; Yang, Min; Taniguchi, Takashi; Watanabe, Kenji; Yan, Jiaqiang; Mandrus, David; Yu, Hongyi; Dery, Hanan; Yao, Wang; Xu, Xiaodong | Here, we report the observation of multiple valley phonons – phonons with momentum vectors pointing to the corners of the hexagonal Brillouin zone, in monolayer WSe 2. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 775 | Microcavity Organic Light Emitting Diodes with Higher Order Resonance Modes | Dahal, Ekraj; Isenhart, Benjamin; Allemeier, David; Cianciulli, Karen; White, Matthew | We investigate the emission spectrum through the fundamental and higher order resonant modes using a single organic emitter molecule, just by designing the microcavity structure alone. | Session 50: Experimental optical spectroscopic measurements of 2D materials |
| 776 | A strongly inhomogeneous superfluid in an iron-based superconductor | Allan, Milan | In this seminar, I will present our recent atomic-resolution Josephson scanning tunneling microscopy study that reveal a strongly inhomogeneous superfluid in an iron-based superconductor. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 777 | Superconducting Fluctuations and Pairing Enhancement in Ultra-Thin FeSe/SrTiO3 | Faeth, Brendan; Yang, Shuolong; Kawasaki, Jason; Nelson, Jocienne; Mishra, Pramita; Li, Chen; Schlom, Darrell; Shen, Kyle | To better understand the influence of the STO phonon contribution, we systematically explore the evolution of superconductivity as measured unambiguously by in situ electrical resistivity under varied conditions of film thickness, surface doping concentration, and substrate interface condition. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 778 | Nonlocal Correlations in Iron Pnictides and Chalcogenides | Bjornson, Kristofer; Bhattacharyya, Shinibali; Zantout, Karim; Kreisel, Andreas; Valenti, Roser; Andersen, Brian; Hirschfeld, Peter | By calculating the renormalized bandstructure in both random phase approximation and the two-particle self-consistent approximation, we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by nonlocal correlations. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 779 | Tunable impurity states in the unconventional superconductor FeTe0.55Se0.45 | Chatzopoulos, Damianos; Cho, Doohee; Bastiaans, Koen; Gu, Genda; Allan, Milan | In this talk I will discuss possible mechanisms that can lead to this dispersive behavior of the impurity energy state in space. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 780 | kz selective scattering within Quasiparticle Interference measurements of FeSe | Rhodes, Luke; Watson, Matthew; Kim, Timur; Eschrig, Matthias | Here, we show that this is not necessarily the case. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 781 | STM studies on FeSexTe1-x thin films grown on Bi2Te3 single crystal | Chen, Guannan; Jiao, Lin; Olivares Rodriguez, Jorge; Aishwarya, Anuva; Dong, Lianyang; Wilson, Stephen; Madhavan, Vidya | If time permits, we will present our measurements of Fourier transform quasiparticle interference (QPI) for studying the order parameter. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 782 | Visualization of impurity-induced magnetism in FeSe using scanning tunneling microscopy | Song, Sang Yong; Seo, Jungpil | Here, we show the local magnetism is directly induced by impurities of FeSe using scanning tunneling microscopy (STM). | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 783 | High-field superconducting phase in FeSe investigated by spectroscopic-imaging scanning tunneling microscopy | Hanaguri, Tetsuo; Machida, Tadashi; Sato, Yuki; Kasahara, Shigeru; Shibauchi, Takasada; Matsuda, Yuji | We performed high-field spectroscopic-imaging scanning tunneling microscopy at an ultra-low temperature below 90 mK to investigate the change in the electronic state across the phase boundary. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 784 | Probing antiferromagnetic order of iron-based superconductors through the surface | Ge, Zhuozhi; Zou, Qiang; Fu, Mingming; Rajput, Shivani; Sanjeewa, Liurukara; Sefat, Athena; Li, Lian; Gai, Zheng | Here, we systematically investigated low-temperature cleaved parent and slightly doped BaFe2As2 superconductors by scanning tunneling microscopy/spectroscopy (STM/S). | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 785 | Investigation of the FeSe/SrTiO3 interface using Atom Probe Tomography | O’Sullivan, Samantha; Kang, Ruizhe; Matt, Christian; Hoffman, Jason; Hoffman, Jennifer | Here we characterize the interface using atom probe tomography (APT), which reveals the structural and chemical properties of the FeSe/STO interface and provides insight into the origin of the material’s superconductivity. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 786 | 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 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 787 | Manipulating superconductivity of monolayer FeSe on graphene/SiC(0001) surface | Huang, Wan-tong; Lin, Haicheng; Zheng, Cheng; Yin, Yuguo; Cai, Xinqiang; Ji, Shuai-Hua; Chen, Xi | For FeSe monolayer grown on graphene/SiC(0001) surface, we find the Fermi energy is in the range of a few meV. | Session 51: Fe-Based Superconductors – Inhomogeneous Order Parameter |
| 788 | Signature of Dispersing 1D Majorana Channels in an Iron-based Superconductor | Madhavan, Vidya | This talk is focused on our recent work in realizing dispersing Majorana modes. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 789 | Longer-range exchange interaction in iron-based superconductors: First-principles studies | Yin, Weiguo | The spin dynamics in FeSCs has been interpreted by using such spin-only Heisenberg models with exchange couplings extended to the third nearest neighbors, i.e., the J1-J2-J3 model. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 790 | Quasiparticle self-consistent GW analysis in iron-based superconductors | Suzuki, Katsuhiro; Ogura, Taishi; Sakakibara, Hirofumi; Kotani, Takao; Ikeda, Hiroaki | In this study, we calculated the electronic band structure of iron-based superconductors with the quasiparticle self-consistent GW (QSGW) method. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 791 | Search for evidence of quantum anomalous vortices in Iron-based Topological Superconductor Fe1+yTe1−xSex | Li, Lu; Chen, Lu; Xiang, Ziji; Tinsman, Colin; Gu, Genda | We solve the problem by thermally drive ordinary superconducting vortices around these Majorana zero modes and search for a transverse electrical response. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 792 | The Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals: I Concept and Symmetries | Coleman, Piers; Komijani, Yashar; Koenig, Elio | Here, we argue that a spin-triplet RVB (tRVB) state, driven by spatially, or orbitally anisotropic ferromagnetic interactions can provide the parent state for triplet superconductivity. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 793 | Title: The Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals: II Mean-field theory | Coleman, Piers; Komijani, Yashar; Koenig, Elio | I will discuss how this can be used to derive a local inter-orbital triplet pairing applicable to Iron-based superconductors [2]. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 794 | The Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals: III Phenomenology in iron based superconductors. | Coleman, Piers; Komijani, Yashar; Koenig, Elio | Based on the triplet Resonating Valence Bond concept introduced in the previous two talks, I will discuss the prospects and signatures of this theory in the context of iron based superconductors. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 795 | Unconventional superconductivity and Hund’s induced electron correlations: a Cooperative mechanism | Fanfarillo, Laura; Valli, Angelo; Capone, Massimo | To overcome this dychotomy we study how a multiorbital superconducting pairing driven by a generic weak-copuling boson exchange is affected by the presence of correlations. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 796 | Hund-enhanced electronic compressibility in LiFeP, LiFeAs and NaFeAs tuned by chemical substitution | Villar Arribi, Pablo; De Medici, Luca | We study the electronic structure of LiFeP, LiFeAs and NaFeAs in their paramagnetic metallic phase including dynamical electronic correlations within a density functional theory + slave-spin mean-field framework. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 797 | Modified pairing structure due to momentum-dependent correlations in iron-based superconductors | Bhattacharyya, Shinibali; Hirschfeld, Peter; Maier, Thomas; Scalapino, Douglas | We discuss the influence of momentum-dependent correlation effects arising from particle-hole interactions on the superconducting gap structure of iron-based superconductors. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 798 | Systematic derivation of ab initio effective Hamiltonians for iron-based superconductors | Misawa, Takahiro; Ido, Kota; Motoyama, Yuichi; Yoshimi, Kazuyoshi | In this study, combining the first-principles calculations and accurate numerical methods for treating quantum lattice models [1], we systematically obtain and analyze first-principle effective Hamiltonians of more than 20 iron-based superconductor and the related compounds. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 799 | Topological bands in Fe(Se,Te) | Hazra, Tamaghna; Lohani, Himanshu; Ribak, Amit; Nitzav, Yuval; Fu, Huixia; Yan, Binghai; Randeria, Mohit; Kanigel, Amit | We reconcile the observed lack of dispersion with the predicted band inversion using a tight binding model with strongly renormalized inter-layer hopping and reasonable values of spin-orbit coupling. | Session 52: Fe-Based Superconductors – Mayorana / Topological |
| 800 | Ultrafast dynamics in single-layer FeSe/SrTiO3, (Li0.84Fe0.16)OHFe0.98Se, and Sr3Ir2O7: revealing coupling between different degrees of freedom | Zhao, Jimin | We have demonstrated ultrafast dynamics evidence of high-T c superconductivity in single-layer FeSe/SrTiO 3, with clear identification of the SC T c, SC gap, and electron-phonon coupling (EPC) constant λ. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 801 | Frustrated spin order in FeSe | Baum, Andreas; Ruiz, Harrison; Lazarević, Nenad; Wang, Yao; Boehm, Thomas; Hosseinian Ahangharnejhad, Ramez; Wolf, Thomas; Moritz, Brian; Devereaux, Thomas; Hackl, Rudolf | We find the Raman response from FeSe to be more similar to localized systems such as cuprates. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 802 | Angle Resolved Photoemission Measurements of Metastable Single Crystals of Tetragonal CoSe | Parzyck, Christopher; Zhou, Xiuquan; Wilfong, Brandon; Rodriguez, Efrain; Shen, Kyle | Here, we present synchrotron angle resolved photoemission (ARPES) measurements of these metastable crystals and compare to recent ARPES measurements of MBE synthesized thin films 3 as well as density functional theory calculations 4. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 803 | Dynamical Magnetism and Orbital Selective Physics in 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 FeTe parent material and FeTe 0.45Se 0.55 optimally doped superconductor, where we analyze the wave vector dependence of the magnetic form factor in order to understand the orbital state of magnetic electrons. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 804 | Quantum Monte Carlo calculations of dynamic spin excitations in FeSe | Karakuzu, Seher; Pelliciari, Jonathan; Comin, Riccardo; Johnston, Steven; Maier, Thomas | Here we discuss unbiased dynamical cluster approximation (DCA) quantum Monte Carlo calculations to understand the physics of these compounds. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 805 | Resistivity, magnetotransport and superconductivity across the nematic quantum critical point in the iron chalcogenides | Hussey, Nigel | Resistivity, magnetotransport and superconductivity across the nematic quantum critical point in the iron chalcogenides | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 806 | Effects of Strong Correlations in the Lattice Dynamics of Iron-based Superconductors | Khanal, Ghanashyam; Haule, Kristjan | In this work, we present an very good agreement with the experiment to calculated values of internal parameters, phonon density of states and the phonon frequencies at high symmetry points. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 807 | Thickness dependence of band structure of FeSe | Shi, Jia; Le, Duy; Rahman, Talat; Gu, Qiang | We discuss the details of the electronic structure and comparison of the Fermi surfaces and phonon spectra of the thin films to shed light on the high T c behavior of monolayer FeSe. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 808 | Chemical pressure effect of electron-doped FeSe films | Shikama, Naoki; Sakishita, Yuki; Nabeshima, Fuyuki; Maeda, Atsutaka | Chemical pressure effect of electron-doped FeSe films | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 809 | MBE preparation and in-situ characterization of FeTe thin fims | Mota Pereira, Vanda; Wu, Chi-Nan; Liu, Cheng-En; Liao, Sheng-Chieh; Chang, Chun-Fu; Kuo, Chang-Yang; Koz, Cevriye; Schwarz, Ulrich; Lin, Hong-Ji; Chen, Chien-Te; Tjeng, Liu; Altendorf, Simone | We found that epitaxial layer-by-layer growth is possible for a wide range of excess Fe values, wider than expected from what is known from studies on the bulk material. | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 810 | Influence of iron vacancies on the transport properties of (Fe-Ni)Te0.65Se0.35 crystals | Cieplak, Marta; Zaytseva, Iryna; Kosyl, Katarzyna; Paszkowicz, Wojciech; Gawryluk, Dariusz | Influence of iron vacancies on the transport properties of (Fe-Ni)Te0.65Se0.35 crystals | Session 53: Fe-Based Superconductors – Mostly FeSe & FeTe |
| 811 | 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, Gregory | 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 54: Fe-Based Superconductors – Nematicity |
| 812 | Quantum critical nematic fluctuations and spin excitation anisotropy in the iron pnictides* | Liu, Chia-Chuan; Abrahams, Elihu; Si, Qimiao | We start from an effective Ginzburg-Landau theory for both the Ising-nematic and antiferromagnetic fluctuations in the presence of a small external uniaxial potential, which breaks the C4-symmetry in B1 g channel, and establish an identity that connects the spin excitation anisotropy with the dynamical magnetic susceptibility and static nematic susceptibility. | Session 54: Fe-Based Superconductors – Nematicity |
| 813 | Quantum phase transition of correlated iron-based superconductivity in LiFe1-xCoxAs | Shumiya, Nana; Yin, Jiaxin; Zhang, Songtian Sonia; Dai, Guangyang; Zhao, Yuanyuan; Kreisel, Andreas; Macam, Gennevieve; Andersen, Brian; 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 54: Fe-Based Superconductors – Nematicity |
| 814 | Nematic and Antiferromagnetic Quantum Criticality in a Multi-Orbital Hubbard Model for Iron Pnictides | Chen, Lei; Hu, Wenjun; Hu, Haoyu; Yu, Rong; Lai, Hsin-Hua; Tocchio, Luca Fausto; Becca, Federico; Si, Qimiao | Here [3] 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 54: Fe-Based Superconductors – Nematicity |
| 815 | Fluctuating orders induced non-Fermi-liquid behavior near quantum critical point in iron-based superconductors | Li, Rong; She, Zhen-Su | Recently, we have proposed a novel transport theory quantifying scattering by multi-order fluctuations, yielding a new resistivity model, i.e., ρ=ρa+(ρb2+α2T2+β2B2)1/2(see also another contributed talk, She and Li, "A symmetry-breaking analysis for non-Fermi-liquids induced by order fluctuations in correlated electron systems"). | Session 54: Fe-Based Superconductors – Nematicity |
| 816 | Manifestation of the multiband nature in the BCS-BEC crossover of FeSe1-xSx | Hashimoto, Takahiro; Ota, Yuichi; Tsuzuki, Akihiro; Nagashima, Tsubaki; Fukushima, Akiko; Kasahara, Shigeru; Matsuda, Yuji; Matsuura, Kohei; Mizukami, Yuta; Shibauchi, Takasada; Shin, Shik; Okazaki, Kozo | Here, we provide the first example of complete evidence for the BCS-BEC crossover in an iron-based superconductor FeSe 1-xS x from laser-excited angle-resolved photoemission spectroscopy, and propose a multiband mechanism for BCS-BEC crossover in this system. | Session 54: Fe-Based Superconductors – Nematicity |
| 817 | Unusual BCS-BEC crossover in FeSe1-xSx superconductors | Mizukami, Yuta; Haze, Masahiro; Tanaka, Ohei; Matsuura, Kohei; Sano, Daiki; Böker, Jakob; Eremin, Ilya; Kasahara, Shigeru; Matsuda, Yuji; Shibauchi, Takasada | Here we report on high resolution heat capacity, magnetic torque, and scanning tunneling spectroscopy measurements in FeSe 1-xS x. | Session 54: Fe-Based Superconductors – Nematicity |
| 818 | FeSe as a Polymorphous Network | Wang, Zhi; Zhao, Xingang; Billinge, Simon J; Zunger, Alex | FeSe as a Polymorphous Network | Session 54: Fe-Based Superconductors – Nematicity |
| 819 | Theoretical study on the iron-based two-leg ladder tellurides | Zhang, Yang; Lin, Ling-fang; Moreo, Adriana; Dong, Shuai; Dagotto, Elbio | In the Te-based studies, electrons are more localized than in S, implying that the degree of electronic correlation is enhanced for the Te case. | Session 54: Fe-Based Superconductors – Nematicity |
| 820 | Substitution and doping in iron pnictides | Schuppler, Stefan; Nagel, Peter; Huang, Meng-Jie; Eder, Robert; Wolf, Thomas; Merz, Michael | For insight into the composition-dependent electronic structure of iron pnictides, we performed a systematic study of spatial structure and electronic states by x-ray diffraction and x-ray absorption. | Session 54: Fe-Based Superconductors – Nematicity |
| 821 | Isovalent S and Te substitution effect on superconductivity in FeSe thin films | Nabeshima, Fuyuki; Ishikawa, Tomoya; Shikama, Naoki; Sakishita, Yuki; Nakamura, Sota; Kurokawa, Hodaka; Maeda, Atsutaka | We investigated chemical pressure effects from positive to negative (S and Te substitution) and in-plane strain effect from tensile to compressive on physical properties in FeSe thin films. | Session 54: Fe-Based Superconductors – Nematicity |
| 822 | Resistivity and Magnetic Susceptibility Under Pressure (0–2.0 GPa) of Fe1+εTe0.5Se0.5 and R1-xCexNiO3 [R = (La,Y), Pr]* | Kuklinski, Zachary; Ponti, Gregorio; Timmers, Quinn D. B.; Husain, Rabia; Markert, John | We report measurements of the ac magnetic susceptibility of the iron-based mixed-chalcogenide superconductor Fe 1+εTe 0.5Se 0.5, and of the electrical resistivity of doped nickel-oxide compounds R 1-xCe xNiO 3, with R = Pr or (La,Y), over the pressure range 0–20 kbar (0–2.0 GPa). | Session 54: Fe-Based Superconductors – Nematicity |
| 823 | Unconventional quantum criticality in a two-dimensional fermion-boson coupled system | Liu, Jianqiao; Shindou, Ryuichi | We study a two-dimensional two-band Fermi system with finite Fermi surfaces that couples with a $phi^4$ action of O(3) vector boson field with dynamical exponent $z=1$ through Yukawa-type coupling. | Session 54: Fe-Based Superconductors – Nematicity |
| 824 | Effect of pressure on the competing phases in FeSe and BaFe2As2: Insights from specific heat measurements and beyond | Gati, Elena; Xiang, Li; Bud’ko, Sergey; Canfield, Paul | In this talk, we focus on new insights into the phase interplay under pressure of two members, FeSe and BaFe 2As 2, from specific heat under pressures [1] up to ~ 2.5 GPa. | Session 54: Fe-Based Superconductors – Nematicity |
| 825 | Electronic phase diagram of FeSe1-xTex under high pressure | Mukasa, Kiyotaka; Matsuura, Kohei; Sugimura, Yuichi; Otani, Muku; Qiu, Mingwei; Saito, Mikihiko; Mizukami, Yuta; Hashimoto, Kenichiro; Gouchi, Jun; Uwatoko, Yoshiya; Shibauchi, Takasada | In this study, we focus on FeSe 1-xTe x in which selenium is substituted by tellurium. | Session 54: Fe-Based Superconductors – Nematicity |
| 826 | Multiple Magnetic Phases Hiding in Plain (and Out-of-Plane) Sight in Coexistence with Superconductivity in LaFeAs1-xPxO 1111 System | Stadel, Ryan; Khalyavin, Dmitry; Manuel, Pascal; Fernandes, Rafael; Christensen, Morten Holm; Taddei, Keith; Dela Cruz, Clarina; Huq, Ashfia; Lapidus, Saul; Phelan, Daniel; Chung, Duck Young; Krogstad, Matthew; Osborn, Raymond; Rosenkranz, Stephan; Chmaissem, Omar | We present a detailed phase diagram with nuclear and magnetic structural characterization based on a combination of x-ray and neutron diffraction, as well as magnetic temperature dependence thoroughly mapped by muon spin resonance. | Session 54: Fe-Based Superconductors – Nematicity |
| 827 | Wang-Landau simulations of the coupled magnetic and nematic transitions in disordered iron-based superconductors | Chakraborty, Anzumaan; Meese, William; Fernandes, Rafael; Vojta, Thomas | Here we perform Monte Carlo simulations of an appealing model that captures these two transitions, namely, the 2D anisotropic Ising-O(3) model. | Session 54: Fe-Based Superconductors – Nematicity |
| 828 | Coexistence of long-range magnetic ordering and superconductivity in FeSe/EuTiO3 heterostructure | Liu, Chong; Shin, Hyungki; Roemer, Ryan; Zou, Ke | Our work provides a new platform for the interplay of spins and superconductivity, which may promote integration of superconductors in new spintronics. | Session 54: Fe-Based Superconductors – Nematicity |
| 829 | Quasi-elastic scattering from short-range magnetic order in FeTe1-xSex compounds | Xu, Guangyong; Xu, Zhijun; Gu, Genda; Tranquada, John; Birgeneau, Robert | We report neutron scattering measurements on single crystals of FeTe 1-xSe x. Superconductivity (SC) and antiferromagnetic (AFM) order in these compounds can be tuned together by varying Se compositions and/or excess Fe. | Session 54: Fe-Based Superconductors – Nematicity |
| 830 | Elastoresistance of CaK(Fe,Ni)4As4 | Boehmer, Anna; Meier, William; Xu, Mingyu; Drachuck, Gil; Wiecki, Paul; Bud’ko, Sergey L.; Meingast, Christoph; Chen, Fei; Christensen, Morten Holm; Fernandes, Rafael; Canfield, Paul | Here, we have determined the elastoresistance of CaK(Fe 1-xNi x) 4As 4 ( x=0-0.05), spanning the phase diagram from a superconducting sample with Tc=35 K and no magnetic order, to a sample with magnetic order at a high TN=51 K having Tc=10 K. | Session 54: Fe-Based Superconductors – Nematicity |
| 831 | Prediction of Antiferromagnetism in Chromium Analog (BaCr2P2) of Iron Pnictide Confirmed by Synthesis | Jishi, Radi; Rodriguez, Jose; Haugan, Timothy; Susner, Michael | We have performed density-functional theory (DFT) calculations for BaCr 2P 2. | Session 54: Fe-Based Superconductors – Nematicity |
| 832 | Novel Fe-based superconductor LaFe2As2 in comparison with traditional pnictides | Mazin, Igor; Jeschke, Harald; Shimizu, Makoto; Takemori, Nayuta | We show that the difference between them has nonetheless magnetic origin, the one featuring disordered moments, and the other locally nonmagnetic. | Session 54: Fe-Based Superconductors – Nematicity |
| 833 | Biaxial Strain Tuning of Strong Electronic Correlations in CsFe2As2 | Wiecki, Paul; Haghighirad, Amir-Abbas; Wolf, Thomas; Boehmer, Anna | In this contribution, using transport and x-ray diffraction measurements, we demonstrate that in-plane biaxial tension strain, applied by gluing the sample to a rigid substrate with a large mismatch in thermal expansivity, can modify the low-temperature electronic correlations as well as the coherence-incoherence crossover temperature in this material. | Session 54: Fe-Based Superconductors – Nematicity |
| 834 | Emergent electronic properties of FeTe by strain tuning | Panja, Soumendra; Topping, Craig; Yim, Chi Ming; Trainer, Christopher; Croitori, Dorina; Tsurkan, Vladimi; Loidl, Alois; Wahl, Peter; Rost, Andreas | In our research programme we explore the magnetic and superconducting phase diagram under uniaxial strain along [110]. | Session 54: Fe-Based Superconductors – Nematicity |
| 835 | Unconventional charge density wave order in the pnictide superconductors Ba(Ni1-xCox)2As2 and Ba1-xSrxNi2As2 | Lee, Sangjun; Sun, Xiaolan; Guo, Xuefei; Collini, John; Eckberg, Chris; Paglione, Johnpierre; Abbamonte, Peter | Using x-ray scattering, we present the discovery of CDW order in BaNi 2As 2 and its evolution upon Co and Sr doping. | Session 54: Fe-Based Superconductors – Nematicity |
| 836 | Emergence of Fulde-Ferrell-Larkin-Ovchinnikov phase in FeSe in the BCS-BEC crossover | Kasahara, Shigeru; Sato, Yuki; Licciardello, Salvatore; Čulo, Matija; Arsenijevic, Stevan; Ottenbros, Thom; Tominaga, Takahito; Böker, Jakob; Eremin, Ilya; Wosnitza, Joachim; Shibauchi, Takasada; Hussey, Nigel; Matsuda, Yuji | Here, via thermal transport measurements in intense magnetic fields up to 33 T, we present compelling evidence for a distinct high-field superconducting phase in an iron-chalcogenide superconductor FeSe for the field H || ab-plane. | Session 54: Fe-Based Superconductors – Nematicity |
| 837 | Electronic Nematicity in FeSe | Yi, Ming | Here we report a detailed study of the electronic structure of fully detwnned FeSe across the nematic phase transition using angle-resolved photoemission spectroscopy. | Session 54: Fe-Based Superconductors – Nematicity |
| 838 | Evolution of soft phonons in FeSe under pressure | Merritt, Adrian; Weber, Frank; Boehmer, Anna; Sen, Kaushik; Castellan, John-Paul; Wolf, Thomas; Souliou, Sofia; Alatas, Ahmet; Said, Ayman; Bi, Wenli; Fernandes, Rafael; Reznik, Dmitry | Here we present IXS measurements of TA phonon dispersion from which we can extract the nematic correlation length. | Session 54: Fe-Based Superconductors – Nematicity |
| 839 | Observation of intra-unit-cell nematic order in epitaxial bilayer FeSe films on SrTiO3(001) | Zhang, Huimin; Ge, Zhuozhi; Zou, Qiang; Weinert, Michael; Li, Lian | Here, we systematically investigate the nematic order in high quality bilayer FeSe/SrTiO 3 films grown by molecular beam epitaxy. | Session 54: Fe-Based Superconductors – Nematicity |
| 840 | Phonon spectroscopy in FeSe using high-resolution inelastic x-ray scattering | Murai, Naoki; Fukuda, Tatsuo; Nakajima, Masamichi; Kawamura, Mitsuaki; Ishikawa, Daisuke; Tajima, Setsuko; Baron, Alfred | Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant disagreement between them. | Session 54: Fe-Based Superconductors – Nematicity |
| 841 | Room temperature local nematicity in FeSe superconductor | Koch, Robert; Konstantinova, Tatiana; Abeykoon, Milinda; Wang, Aifeng; Petrovic, Cedomir; Zhu, Yimei; Bozin, Emil; Billinge, Simon J | We report pair distribution function measurements of the iron-based superconductor FeSe above and below the structural transition temperature. | Session 54: Fe-Based Superconductors – Nematicity |
| 842 | Observation of layer-dependent dxz/dyz band splittings in the nematic phase of FeSe/SrTiO3 films | Peng, Xiliang; Jiang, Kun; Wu, Xianxin; Yuan, Yonghao; Huang, Yaobo; Qian, Tian; Li, Wei; Hu, Jiangping; Wang, Ziqiang; Sun, Yujie; Ding, Hong | Our layer-dependent experiments provide limitations for the theoretical study of the nematic phase in FeSe and shed insights for the study of the interplay between nematicity and superconductivity. | Session 54: Fe-Based Superconductors – Nematicity |
| 843 | Nematicity from spin correlations in iron-based superconductors | Yu, Rong; Wang, Yiming; Hu, Wenjun; Si, Qimiao | We show, based on a symmetry analysis, that the spin correlations in the system allow for a variety of nematic orders, in particular an unusual B2g nematicity. | Session 54: Fe-Based Superconductors – Nematicity |
| 844 | Spin nematicity in the local-moment Fe-chalcogenide KFe0.8Ag1.2Te2 | Song, Yu | In semiconducting KFe 0.8Ag 1.2Te 2, an analogue of the archetypical iron pnictide BaFe 2As 2, we found simultaneous stripe-type magnetic order and nematic order below T S,N=35 K, with striking similarities between the two systems. | Session 54: Fe-Based Superconductors – Nematicity |
| 845 | Exploring the electronic structure of BaFe2As2 using resonant Raman scattering | Hackl, Rudolf; Baum, Andreas; Li, Ying; Lazarevic, Nenad; Jost, Daniel; Chu, Jiun-Haw; Fisher, Ian; Valenti, Roser; Mazin, Igor | In this study we present light scattering data on twin-free BaFe 2As 2 as a function of the energy of the incident photons. | Session 54: Fe-Based Superconductors – Nematicity |
| 846 | Hidden antiferro-nematic order in BaFe2As2 and NaFeAs above TS | Onari, Seiichiro; Kontani, Hiroshi | To explain this long-standing mystery, we propose the emergence of antiferro-bond order with antiferro wavevector q=(0,π) at T*, by solving the linearized density-wave equation based on the vertex correction theory [3,4]. | Session 54: Fe-Based Superconductors – Nematicity |
| 847 | Quantum Critical Enhancement of Nematic-Resistivity Anisotropy in Underdoped Ba(Fe1-xCox)2As2 | Sanchez, Shua; Malinowski, Paul; Kim, Jong Woo; Ryan, Philip; Chu, Jiun-Haw | Using this relation, we discovered that this proportional constant increases significantly as doping approaches optimal, indicating the enhanced coupling between nematicity and conducting electrons near the quantum critical point. | Session 54: Fe-Based Superconductors – Nematicity |
| 848 | Non-linear elasto-Hall measurements in iron-based superconductors | Malinowski, Paul; Jiang, Qianni; Liu, Zhaoyu; Shi, Yue; Sanchez, Shua; Chu, Jiun-Haw | In this work, we present the observation of the non-linear elasto-Hall effect in Co doped and P doped BaFe2As2. | Session 54: Fe-Based Superconductors – Nematicity |
| 849 | Investigation of neamtic phase in LaFeAsO | Huh, Soonsang; Kim, Younsik; Kyung, Wonshik; Jung, Jongkeun; Aswartham, Saicharan; Buechner, Bernd; Dong, Chengxiao; Hu, Jiangping; Cho, Soohyun; Shen, Dawei; Denlinger, Jonathan; Kim, Changyoung | We report temperature dependent band splitting behavior between d xz and d yz hole band near Γ and M point | Session 54: Fe-Based Superconductors – Nematicity |
| 850 | 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 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 851 | Time Reversal Symmetry Breaking in the FeTe1-xSex family of high Tc superconductors. | Johnson, Peter | Here the technique is used to examine the Fe-based superconductor family, FeTe 1-xSe x. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 852 | Orbital transmutation in the nematic state of FeSe: the consequences for Raman and ARPES experiments | Chubukov, Andrey; Udina, Mattia; Grilli, Marco; Benfatto, Lara; Christensen, Morten Holm; Fernandes, Rafael | In this talk I will discuss nematicityinduced change of the orbital composition of low-energy excitations in FeSe, and how it affects Raman and ARPES probes. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 853 | Time-reversal symmetry-breaking superconductivity in FeSe1-xSx | Qiu, Mingwei; Matsuura, Kohei; Takenaka, Takaaki; Sugimura, Yuichi; Shibauchi, Takasada; Sheng, Qi; Yamakawa, Kohtaro; Uemura, Yasutomo; Cai, Yipeng; Damascelli, Andrea; Day, Ryan; Kojima, Kenji; Beare, James; Luke, Graeme; Qiang, Zhao; Jin, Changqing; Gu, Yilun; Fu, LiCheng; Ning, Fanlong; Saito, Mikihiko | We have performed the muon spin rotation (μSR) measurements on FeSe and observed the spontaneous internal field below the superconducting transition temperature T c, providing evidence for TRSB state in FeSe. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 854 | An ARPES and STM/S investigation of the interplay between nematicity, orbital order, and superconductivity in FeSe | Walker, Morgan; Boyle, Timothy; Zhao, Zitong; Da Silva Neto, Eduardo; Byland, Journey; Badger, Jackson; Taufour, Valentin; Day, Ryan; Zhdanovich, Sergey; Damascelli, Andrea; Pedersen, Tor; Gorovikov, Sergey | We performed detailed scanning tunneling microscopy and spectroscopy (STM/S) and angle-resolved photoemission spectroscopy (ARPES) studies on single crystals of FeSe to investigate the interplay between nematicity, orbital order and superconductivity. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 855 | Nematicity studied with strain-dependent ARPES | Pfau, Heike; Chen, Su-Di; Yi, Ming; Hashimoto, Makoto; Rotundu, Costel; Palmstrom, Johanna; Chen, Tong; Dai, Peng-Cheng; Straquadine, Joshua; Hristov, Alexander; Birgeneau, Robert; Lu, Donghui; Fisher, Ian; Shen, Zhixun | Nematicity studied with strain-dependent ARPES | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 856 | Unprecedented Optical Anisotropy in Optimally Doped Iron-Based Superconductor | Degiorgi, Leonardo; Pal, Anirban; Chinotti, Manuel | Here, we offer a comprehensive optical investigation [1] of the optimally hole-doped Ba 0.6K 0.4Fe 2As 2 over a broad spectral range, as a function of temperature and of tunable applied stress, which acts as an external symmetry breaking field. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 857 | Strain effects in Fe-based superconductors: Nematicity, exotic magnetism and superelasticity | Valenti, Roser; Borisov, Vladislav; Zantout, Karim; Biswas, Sananda; Winter, Stephen | In this talk we will analyze the role of strain in some families of Fe-based superconductors. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 858 | Bilayer Spliting and Unusual Superconducting Gap in KCa2Fe4As4F2 Superconductor with Double Fe2As2 Layers | Wu, Dingsong; Hong, Wenshan; Dong, Chengxiao; Hu, Jiangping; Li, Shiliang; Luo, Huiqian; Zhao, Lin; Zhou, Xingjiang | We report the first high resolution laser Angle-Resolved Photoemission Spectroscopy(ARPES) measurements on a newly discovered iron based superconductor, KCa 2Fe 4As 4F 2 (K12442) which has the K+-cations connecting double Fe 2As 2 layers separated by the insulating Ca 2F 2 block with a high TC of 34 K at stoichiometric composition. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 859 | Pairing symmetry and capping layer influence of the superconductivity at FeSe/SrTiO3 interface | Li, Yanan; Pillsbury, Timothy; Smith, Grant; Vincent, Erzsebet; Richardella, Anthony; Awschalom, David; Samarth, Nitin | Here, we report the synthesis and characterization of ultrathin FeSe films grown on SrTiO 3 by molecular beam epitaxy. | Session 55: Fe-Based Superconductors – Nematicity III / ARPES |
| 860 | Transport properties and flux pinning analysis of high-performance FeAs122 superconducting wires | Ma, Yanwei | Herein we compared the T c and J c distributions of the K-doped FeAs122 tapes by a calorimetric method. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 861 | Superconducting phase diagram of Ni-doped magnetically ordered superconductor RbEu(Fe1-xNix)4As4 for x ≤ 0.04 in pulsed fields up to 65 T | Smylie, Matthew; Willa, Kristin; Simsek, Yilmaz; Bao, Jinke; Hebbeker, Hendrik; Kwok, Wai-Kwong; Chung, Duck Young; Kanatzidis, Mercouri; Singleton, John; Balakirev, Fedor; Welp, Ulrich | The superconducting phase diagram of single-crystal RbEu(Fe 1-xNi x) 4As 4 for x = 0.02, 0.03, 0.04 has been measured in pulsed magnetic fields up to 65 T using a proximity diode oscillator technique. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 862 | Modification of the Upper Critical Field of RbEuFe4As4 due to Eu-Magnetism | Welp, Ulrich; Koshelev, Alexei; Willa, Roland; Burns, Clement; Cook, Matthew; Bao, Jinke; Chung, Duck Young; Kanatzidis, Mercouri; Kwok, Wai-Kwong | Using specific heat measurements in fields up to 14 T, we show that the H c2-line exhibits clear downwards curvature in a temperature range close to T c where Ginzburg-Landau theory applies, amounting to a shift by δT c ~ 0.4 K in 14 T ||c. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 863 | Angular dependent studies of vortex pinning and dynamics in RbEuFe4As4 single crystals with columnar defects | Nekrashevich, Ivan; Smylie, Matthew; Welp, Ulrich; Kwok, Wai-Kwong; Koshelev, Alexei; Bao, Jin-Ke; Chung, Duck Young; Kanatzidis, Mercouri; Civale, Leonardo | We developed a model to account for the modifications to the vortex critical state produced by the magnetic moments. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 864 | Fermi Surface Folding and Surface Reconstruction in an Iron-Based Superconductor CaKFe4As4 | Cai, Yongqing; Yang, Huan; Xie, Tao; Li, Cong; Xu, Yu; Wu, Dingsong; Liu, Guodong; Luo, Huiqian; Gao, H.-J.; Zhao, Lin; Zhou, Xingjiang | We found three hole-like pockets at the Brillouin zone center and two electron-like pockets around the Brillouin zone corner. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 865 | Scattering studies of the nature of long-range magnetic order coexisting with superconductivity in single-crystal RbEuFe4As4 | Islam, Zahirul; Chmaissem, Omar; Welp, Ulrich; Kim, Jong Woo; Cao, Huibo; Koshelev, Alexei; Willa, Kristin; Smylie, Matthew; Diao, Zhu; Rydh, Andreas; Bao, Jinke; Chung, Duck Young; Kanatzidis, Mercouri; Kwok, Wai-Kwong; Rosenkranz, Stephan | We present magnetic long-range order studied by x-ray scattering and magnetic neutron diffraction (MND) on a single crystal RbEuFe 4As 4 (RbEu1144) suerpconductor. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 866 | Mechanism of helical interlayer magnetic structure in RbEuFe4As4 | Koshelev, Alexei | Motivated by the discovery of helical magnetic structure in RbEuFe 4As 4 [1], we study interlayer ordering of magnetic moments in a material composed of spatially-separated superconducting and ferromagnetic layers [2]. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 867 | Competition between spin-vortex crystal and superconductivity in Ni-doped CaKFe4As4 | Kreyssig, Andreas; Wilde, John; Böhmer, Anna E.; Tian, Wei; Meier, William; Li, Bing; Ueland, Benjamin G.; Xu, Mingyu; Bud’ko, Sergey L.; Canfield, Paul; McQueeney, Robert; Goldman, Alan I. | Employing neutron diffraction we determined that the AFM order is a non-collinear, commensurate structure with a hedgehog spin-vortex crystal (SVC) arrangement in the Fe planes and a simple AFM stacking perpendicular to them. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 868 | Magnetic susceptibility of realistic superconducting samples | Prozorov, Ruslan; Tanatar, Makariy; Nusran, Naufer; Cho, Kyuil; Joshi, Kamal; Ghimire, Sunil | Magnetic susceptibility of realistic superconducting samples | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 869 | Cooperative response of the magnetic and superconducting subsystems in magnetic superconductor RbEuFe4As4 | Vlasko-Vlasov, Vitalii; Welp, Ulrich; Koshelev, Alexei; Smylie, Matthew; Bao, Jinke; Chung, Duck Young; Kanatzidis, Mercouri; Kwok, Wai-Kwong | We present magneto-optics and magnetization based studies of the magnetic flux evolution in single crystals of the magnetic superconductor RbEuFe4As4 during field cooling and warming, and magnetic field cycling at temperatures above and below the magnetic transition point, Tm. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 870 | Temperature dependent resistivity in hole-doped Ba1−xKxFe2As2 subject to electron irradiation | Tanatar, Makariy; Liu, Yong; Lograsso, T.; Prozorov, Ruslan; Konczykowski, Marcin; Cavani, Olivie | Temperature dependent resistivity in hole-doped Ba1−xKxFe2As2 subject to electron irradiation | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 871 | Strain effect on the superconductivity of FeSe0.5Te0.5 thin films induced by mica substrate | Gao, Ye; Mei, Chenguang; Meng, Miao; Zhang, Xi; Zhao, Yonggang | This work is helpful to understand superconducting mechanism of iron chalcogenide superconductors, and shows a great potential for novel applications with flexible superconductors. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 872 | Spontaneous Nernst Effect in an Iron-based Topological Superconductor Fe1+yTe1-xSex | Chen, Lu; Xiang, Ziji; Tinsman, Colin; Gu, Genda; Li, Lu | We report on a study of Nernst effect in an iron-based superconductor Fe 1+yTe 1-xSe x. | Session 56: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |
| 873 | Spin dynamics of the isotropic kagome ferromagnet Fe3Sn2 | Lynn, Jeffrey; Dally, Rebecca; Ghimire, Nirmal; Thapa Magar, Nishchal; Phelan, Daniel; Mitchell, John | Here we present a new perspective on Fe 3Sn 2 by studying the magnetic excitations near q=0 using inelastic neutron scattering. | Session 57: Ferromagnetic Kagome Metals |
| 874 | Scanning Tunneling Microscopy Study of Fe3Sn2 | Olivares Rodriguez, Jorge; Aishwarya, Anuva; Jiao, Lin; Madhavan, Vidya | Here we present a scanning tunneling microscopy/spectroscopy study of Fe 3Sn 2 at low temperatures and under a magnetic field. | Session 57: Ferromagnetic Kagome Metals |
| 875 | Defects in magnetic Weyl semimetal Co3Sn2S2 | Zou, Qiang; Fu, Mingming; Yoon, Mina; Xue, Rui; Mandrus, David; Gai, Zheng | 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 including magnetic and nonmagnetic vacancies and adatoms to the Weyl nodes movement. | Session 57: Ferromagnetic Kagome Metals |
| 876 | Temperature dependent conductivity in magnetic Weyl semimetal Co3Sn2S2with terahertz spectroscopy | Fuller, Elizabeth; Jasper, Evan; Li, YUFEI; Valdes Aguilar, Rolando; Xue, Rui; Mandrus, David | We utilize spectroscopic methods in the terahertz range to measure the optical conductivity in a single crystal Co3Sn2S2within the 8 K to 290 K temperature range. | Session 57: Ferromagnetic Kagome Metals |
| 877 | Fermi-arc diversity on surface terminations of the magnetic Weyl semimetal Co3Sn2S2 | Avraham, Nurit; Morali, Noam; Kumar Nag, Pranab; Batabyal, Rajib; Enke, Liu; Xu, Qiunan; Sun, Yan; yan, binghai; Felser, Claudia; Beidenkopf, Haim | By investigating three distinct surface terminations of the ferromagnetic semimetal Co 3Sn 2S 2, we verify spectroscopically its classification as a time-reversal symmetry-broken Weyl semimetal. | Session 57: Ferromagnetic Kagome Metals |
| 878 | Large anomalous Hall and planar Hall effect in magnetic Weyl semimetal Co3Sn2S2 | Yang, Shuo-Ying; Noky, Jonathan; Gayles, Jacob; Dejene, Fasil; Sun, Yan; Liu, Enke; Ali, Mazhar; Felser, Claudia; Parkin, Stuart | In this work, we perform detailed transport studies on a magnetic Weyl semimetal, Co 3Sn 2S 2. | Session 57: Ferromagnetic Kagome Metals |
| 879 | Exchange biased Anomalous Hall Effect driven by frustration in a magnetic Kagome lattice | Lachman, Ella; Murphy, Ryan; Maksimovic, Nikola; Kealhofer, Robert; Haley, Shannon; McDonald, Ross; Long, Jeffrey; Analytis, James | We show that the coupling of this material’s topological properties to its magnetic texture leads to a strongly exchange biased AHE, and argue that this is likely caused by coexistence of ferromagnetism and spin glass phases. | Session 57: Ferromagnetic Kagome Metals |
| 880 | High field quantum oscillation studies of Dirac electrons in iron-based kagome lattice metals | Ye, Linda; Kang, Min Gu; Chan, Mun; McDonald, Ross; Graf, David; Levitan, Abraham; Han, Minyong; Bell, David; Ghimire, Madhav; Fang, Shiang; You, Jhih-Shih; Facio, Jorge; Kaxiras, Efthimios; Van den Brink, Jeroen; Comin, Riccardo; Checkelsky, Joseph | Here we report high magnetic field quantum oscillation studies of Dirac electrons in these iron-based kagome metals including ferromagnetic Fe 3Sn 2 [3] and antiferromagnetic FeSn [2]. | Session 57: Ferromagnetic Kagome Metals |
| 881 | Topological Chern bands for electrons and magnons realized in one Kagome ferromagnet: CoCu3(OH)6Cl2 | He, Zhuoran; Xu, Gang; Lian, Biao | We study the topological electron bands and spinon bands in the ferromagnetic phase of CoCu 3(OH) 6Cl 2. | Session 57: Ferromagnetic Kagome Metals |
| 882 | Electronic structure of a metallic ferromagnetic pyrite | Robredo, Iñigo; Schröter, Niels; Klemenz, Sebastian; Kirby, Robert; Schnyder, Andreas; Bergara, Aitor; Strokov, Vladimir; Krieger, Jonas; Yu, Tianlun; de Juan, Fernando; Vergniory, Maia; Schoop, Leslie | In this work we present combined experimental and theoretical results to elucidate electronic and magnetic properties of metallic cobalt pyrite CoS 2. | Session 57: Ferromagnetic Kagome Metals |
| 883 | Systematic analysis of topological and magnetic properties of materials related to MnBi2Te4 by substitution | Chowdhury, Sugata; Garrity, Kevin; Tavazza, Francesca | In this work, we have looked at alternative elements in the same septuple layer structure by considered a series of 3d transitions metal from V to Ni as the magnetic element, as well as Sb for Bi and Se for Te. | Session 57: Ferromagnetic Kagome Metals |
| 884 | Phase transition from Mn-Bi2Te3 to MnBi2Te4 | Zhu, Kejing; Liao, Menghan; Gong, Yan; He, Ke; Xue, Qikun | In order to give a clear phase diagram and give an instruction of growing Mn-Bi-Te material, we investigate the evolution of electronic energy band structures with increasing Mn doping level. | Session 57: Ferromagnetic Kagome Metals |
| 885 | Abnormal Negative Magnetoresistance and Exceptional Hall Component in Magnetic Weyl Semimetal Co3Sn2S2 Nanodevices | Zeng, Qi; Gu, Gangxu; Shen, Jianlei; Liu, Enke; Wang, Wenhong; Li, Yongqing | In this work, we synthesized single-crystalline Co 3Sn 2S 2 nanoflakes with thickness from 100 to 30 nm by chemical vapor method. | Session 57: Ferromagnetic Kagome Metals |
| 886 | Pressure Driven Topological and Quantum Phase Transition on Magnetic Weyl Kagome Lattice | Zeng, Qi; Yao, Qiushi; Shen, Jianlei; Sun, Hongyi; Wang, Wenhong; Wang, Yonggang; Liu, Qihang; Liu, Enke | In this work, we performed experiments and theoretical calculations under high pressures to study the evolution of the topological state in Co 3Sn 2S 2. | Session 57: Ferromagnetic Kagome Metals |
| 887 | On the anisotropies of magnetization and electronic transport of magnetic Weyl semimetal Co3Sn2S2 | Shen, Jianlei; Zeng, Qi; Liu, Enke | In this work, the anisotropies of magnetization and transport properties of Co 3Sn 2S 2 were investigated. | Session 57: Ferromagnetic Kagome Metals |
| 888 | First principles study of defect properties of II-VI photovoltaic materials | Wei, Suhuai | In this talk, using II-V thin-film solar cell absorber materials Cd(Te,Se), Cu(In,Ga)Se 2 (CIGS) and Cu 2ZnSnS2 (CZTS) as examples, I will discuss how theoretical first-principles studies can be used to better understand and optimize the solar cell performance. | Session 58: First Principles Approaches to Defects |
| 889 | First-Principles Study on the Defect Physics of Ternary Chalcopyrite ZnGeP2 through Hybrid Functional | Huang, Menglin; Wang, Shanshan; Chen, Shiyou | Here we study the defect physics in ZnGeP 2 using the density functional theory (DFT) calculations with a hybrid functional. | Session 58: First Principles Approaches to Defects |
| 890 | Dimensionality-suppressed chemical doping in 2D semiconductors: the cases of phosphorene, MoS2, and ReS2 from first-principles | Yang, Ji-Hui | Here by decomposing the defect IEs into the neutral single-electron defect level, the structural relaxation energy gain, and the electronic relaxation energy cost, we propose a conceptual picture that the large defect IEs are caused by two effects of reduced dimensionality. | Session 58: First Principles Approaches to Defects |
| 891 | First-principles study of defect physics in a photovoltaic semiconductor Cu2ZnGeSe4 | Cai, Lele; Chen, Shiyou | Here we study the intrinsic point defects in Cu 2ZnGeSe 4 using the density functional theory calculations with both the generalized gradient approximation and the hybrid functional. | Session 58: First Principles Approaches to Defects |
| 892 | First principles calculations of phonons and Raman and infrared spectra in ZnGeGa2N4 . | Ratnaparkhe, Amol; Lambrecht, Walter | Here, a first-principles study of the phonons in this material is presented. | Session 58: First Principles Approaches to Defects |
| 893 | Energy landscape of vacancy-related defects in silicon: a comprehensive picture from DFT and GW | Herrero-Saboya, Gabriela; Martin-Samos, Layla; Hemeryck, Anne; Richard, Nicolas | They have been the subject of extensive studies both experimental and theoretical. | Session 58: First Principles Approaches to Defects |
| 894 | Charged Defects in TiO2 Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties | Basera, Pooja; Bhattacharya, Saswata | Knowing the most stable defects, we aim an accurate theoretical estimation of the optical properties of doped TiO 2. | Session 58: First Principles Approaches to Defects |
| 895 | The Barrier to the Small Polaron Formation in Metal Peroxides | Yuan, Shuaishuai; Wang, Zi; Baron, Maximilian; Bevan, Kirk | In this work, we provide ab initio insights into the polaron formation process and focus on exploring the physical origins of the barrier to polaron formation. | Session 58: First Principles Approaches to Defects |
| 896 | Machine learned defect and impurity levels in perovskite halides and CdTe | Mannodi Kanakkithodi, Arun Kumar; Sen, Fatih; Toriyama, Michael; Davis, Michael; Chan, Maria | In this talk, we will describe using machine learning (ML) trained on DFT data for defect levels in hybrid perovskite halides [1] and CdTe [2] photovoltaic materials. | Session 58: First Principles Approaches to Defects |
| 897 | Many-body embedding for excited states of Fe in III-nitrides | Dreyer, Cyrus; Muechler, Lukas; Roesner, Malte | Using Fe in GaN and AlN as an example, we address this issue by treating the defect as a correlated subspace embedded in the lattice. | Session 58: First Principles Approaches to Defects |
| 898 | Monte Carlo Simulations of Non-Linear Evolution of Materials Resistivity | Hancock, Steven; Abate, Yohannes; Landau, David | We employed an experimentally motivated Monte Carlo simulation to calculate the conductance as a function of charged dopant concentration to investigate the non-linear evolution of the resistivity with annealing time in oxygen deficient thin films. | Session 58: First Principles Approaches to Defects |
| 899 | 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 formalism based on 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 58: First Principles Approaches to Defects |
| 900 | Origin of n-type conductivity of monolayer MoS2 | Singh, Akash; Singh, Abhishek | Here, using hybrid density functional theory (DFT), we carried out an extensive study of often observed native point defects i.e., VS , VMo , VS2 , VMoS3 , VMoS6 , MoS2 , and S2Mo and found that none of them cause n-type doping. | Session 58: First Principles Approaches to Defects |
| 901 | Reproducibility, precision and accuracy in GW calculations | van Setten, Michiel | In this contribution I summarize the results of the GW100 project. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 902 | Solving the Bethe-Salpeter Equation on a Subspace: Approximations and Consequences for Band-Edge and Core-Level Excitons in Quasi Low-dimensional Materials | Qiu, Diana; da Jornada, Felipe; Louie, Steven | We explore the accuracy of the S approximation for different systems, including molecules, heterostructures and core level excitations. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 903 | 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 determine the convergence of exciton wave-functions with respect to the fine k-point grid used in the BerkeleyGW code. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 904 | An energetics perspective on why there are so few triplet-triplet annihilation emitters | Wang, Xiaopeng; Tom, Rithwik; Liu, Xingyu; 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 in 61 chromophores of different chemical families. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 905 | Analysis of Excitons in Stacked Perylene Diimide Derivatives | Trerayapiwat, Kasidet Jing; Mukazhanova, Aliya; Sharifzadeh, Sahar | We use first-principles time-dependent density functional theory (TDDFT) to study the nature of these interactions in functionalized peryelene diimide oligomers stacked on a DNA-like backbone. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 906 | First-principles G0W0 calculations for ferrocene, anthracene and porphyrin | Mansouri, Masoud; Koval, Peter; Sanchez-Portal, Daniel | In this study, we evaluate the performance of the G 0W 0 approximation for the charged quasi-particle excitation energies of three gas-phase molecules of interest for organic electronics, including ferrocene, porphyrin and anthracene. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 907 | Exciton temperature dependence dictated by localization in organic semiconductors | Alvertis, Antonios; Friend, Richard; Rao, Akshay; Chin, Alex; Monserrat, Bartomeu | Here we overcome this challenge by employing a combination of Green’s function methods for the electronic structure, and non-perturbative finite difference methods for the interaction with the lattice. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 908 | Probing energy transfer design principles in photosynthetic light harvesting systems with predictive electronic structure calculations | McKeon, Caroline; Hamed, Samia; Song, Chenchen; Neaton, Jeffrey | Here, we present a workflow for calculating optical absorption spectra of chromophore monomers and dimers within the Franck-Condon approximation, using classical molecular dynamics simulations, and time-dependent density functional theory. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 909 | Exciton coherence times and diffusion constants in molecular crystals from exciton-phonon coupling with an ab initio GW-BSE approach | Haber, Jonah; Da Jornada, Felipe; Refaely-Abramson, Sivan; Antonius, Gabriel; Louie, Steven; Neaton, Jeffrey | Here, we describe an ab initio framework for computing exciton-phonon matrix elements, using density functional perturbation theory in conjunction with many-body perturbation theory within the GW plus Bethe-Salpeter equation (BSE) approach. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 910 | Effects of dynamical lattice screening on excitonic and optical properties of polar compounds | Leveillee, Joshua; Zhang, Xiao; Schleife, Andre | To describe this contribution, we use the Shindo approximation and the Fröhlich model to predict exciton binding energies in NaCl, MgO, AlN, and GaN. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 911 | Structural and Electronic Properties of the NAI-DMAC Organic Emitting Diode: A Thermally Activated Delayed Fluorescence Compound | Francese, Tommaso; Gygi, Francois; Galli, Giulia | Here we present a first principle study of NAI-DMAC both in the dilute and solid state limit. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 912 | Predictive and Tractable GW Approach for Energy Level Alignment at Organic-Inorganic Interfaces with Significant Charge Transfer | Cheng, Nicholas Lin Quan; Xuan, Fengyuan; Quek, Su Ying | We modify the XAF-GW approach to specifically account for charge transfer effects, and obtain good agreement between the modified XAF-GW method and a regular full GW calculation for F4TCNQ on bilayer graphene. | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 913 | Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral: nonrelativistic U(1) lattice gauge theory in the Kohn-Sham basis | Kryjevski, Andrei | Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral: nonrelativistic U(1) lattice gauge theory in the Kohn-Sham basis | Session 59: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |
| 914 | Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory | Martirez, John Mark; Bao, Junwei; Carter, Emily | Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 915 | Ultrafast dynamics of plasmons and strong plasmon-molecule coupling at the nanoscale: Insights from first-principles modeling | Rossi, Tuomas; Erhart, Paul | In this presentation, we employ time-dependent density-functional theory (TDDFT) for providing first-principles insights on these ultrafast processes at the nanoscale. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 916 | Decoherence in First-Principles Simulation of Excited Electron Dynamics in Nanomaterials and at Interfaces | Wong, Jian Cheng; Kanai, Yosuke | We investigate the excited electron dynamics at molecule-material interfaces using first-principles simulation based on the fewest switches surface hopping (FSSH) method. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 917 | First-principles calculations of the ultrafast dynamics of coupled electrons and phonons | Tong, Xiao; Bernardi, Marco | Here we show a numerical approach to evolve in time the coupled Boltzmann transport equations (BTEs) of electrons and phonons, using ab initio electron-phonon and phonon-phonon interactions together with a parallel algorithm to explicitly time step the BTEs. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 918 | Spin-phonon relaxation in diverse materials from a universal ab initio density matrix approach | Xu, Junqing; Habib, Adela; Kumar, Sushant; Wu, Feng; Sundararaman, Ravishankar; Ping, Yuan | We present a new, universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate the spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 919 | Predicting weak-to-strong light-matter coupling in cavities from first principles | Wang, Derek; Neuman, Tomas; Flick, Johannes; Narang, Prineha | QEDFT studies have usually considered lossless cavities. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 920 | Local basis formulation for the Floquet theory of electronic stopping of ion projectiles | Forcellini, Nicolo’; Famili, Marjan; Artacho, Emilio | Here we will present how to formalise this theory using a local basis for the practical solution of the unconventional scattering problem that arises from the theory. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 921 | The effect of pressure (P) on the intrinsic optical dynamics of nitrogen-vacancy NV- colored centers in diamond: reexamining the intersystem crossing (ISC) with ΔSCF calculations within density functional theory (DFT) combined to the extended Hubbard model | Romanova, Mariya; Sjakste, Jelena; Casula, Michele; Vast, Nathalie | In this work, we propose a combined approach to study the many-body excited states of the NV -center under P: the extended Hubbard model with all of the parameters fit on ΔSCF-DFT calculations of the differences of total energies with constrained occupations, thereby including the electron-hole interaction for any P. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 922 | Magnetocrystalline Anisotropy and Potential Switching in Antiferromagnetic Fe2As | Kang, Kisung; Yang, Kexin; Cahill, David; Schleife, Andre | We use density functional theory and classical modeling to investigate SOI and MDD, and find that in-plane anisotropy is dominated by SOI, which is two times larger than the MDD contribution to out-of-plane anisotropy. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 923 | First-principles study of the phonons and crystal-field excitations in the magnetodielectric regime of Ce2O3 | Chang, Yueqing; Sethi, Astha; Slimak, John; Wagner, Lucas; Cooper, S. Lance | In this study, we apply density functional theory with LDA+U+SOC functional to disentangle the multiple coupling channels. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 924 | Matter-Beam Interactions: Photochemistry with Virtual Photons? | Lingerfelt, David; Jakowski, Jacek; Ganesh, Panchapakesan; Sumpter, Bobby | I will present our recent progress towards first principles methods for describing the electronic response of materials to high energy electron irradiation. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 925 | Discretized Diagonalization for Efficient Berry Curvature Integration: Application to Electric Polarization | Bonini, John; Vanderbilt, David; Rabe, Karin | In this talk, I present a new method for predicting the electric-field-induced change in polarization using only the wavefunctions of only the initial and final states, based on finely subdividing the relevant phase change into gauge-invariant pieces. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 926 | Study of the near-edge optical properties of monoclinic HfO$_2$ from first-principles | Zhang, Xiao; Schleife, Andre | In this work, we explored the effect of \emph{dynamical} lattice screening in HfO$_2$, and aim at describing the influence of lattice screening on the near-edge optical spectra. | Session 60: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |
| 927 | Heterogeneous proton-coupled electron transfer at nanoparticle and electrode interfaces | Hammes-Schiffer, Sharon | These applications highlight the importance of using a vibronically nonadiabatic theory that quantizes the transferring proton and includes the effects of hydrogen tunneling and excited electron-proton vibronic states. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 928 | Excitation Dynamics in Water under Proton Irradiation: Time-dependent Maximally-Localized Wannier Function Approach | Shepard, Chris; Yost, Dillon; Yao, Yi; Kanai, Yosuke | Using the approach of propagating maximally localized Wannier functions (MLWFs) in real-time TDDFT, we study the molecular-level dynamics of the electronic excitations 1. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 929 | Time-dependent exciton wave functions from TDDFT | Williams, Jared; Ullrich, Carsten | We show how time-dependent exciton wave functions can be obtained from TDDFT via the time-dependent Kohn-Sham transition density matrix. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 930 | Transient X-ray absorption spectra in solids from generalized Kohn-Sham real-time TDDFT. | Pemmaraju, Sri Chaitanya Das | In this work the velocity-gauge formulation of real-time TDDFT is combined with multiply-range-separated hybrid functionals to simulate transient soft X-ray near-edge absorption spectra in solids where excitonic effects are important. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 931 | TD-DFT without wavefunctions | Jiang, Kaili; Shao, Xuecheng; Pavanello, Michele | We present an extension of Orbital-Free Density Functional Theory (OFDFT) to the time domain (TD-OFDFT). | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 932 | Pre-equilibrium stopping power mechanisms in proton-irradiated aluminum sheets | Kononov, Alina; Schleife, Andre | To gain insight into this so-called pre-equilibrium behavior, we use real-time time-dependent density functional theory to simulate protons with 6 – 60 keV of kinetic energy impacting few-layer aluminum sheets. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 933 | Quantitative electronic stopping power from localized basis set | Maliyov, Ivan; Qi, Xixi; Crocombette, Jean-Paul; Bruneval, Fabien | In this work, we show that localized orbitals, especially Gaussian-type orbitals, can be an practical alternative [2]. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 934 | New Simulation Method for Temperature Dependent Magnetic Circular Dichroism with Non-Perturbative Treatment of Magnetic Field | Sun, Shichao; Li, Xiaosong | We developed a non-perturbative treatment of magnetic fields and spin-orbit coupling in linear response non-collinear TDDFT formalism, which simplifies the perturbation. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 935 | Polarization dependence of optical excitations in anisotropic metal/insulator heterostructures | Gruner, Markus; Pentcheva, Rossitza | We find the largest effect in the Fe-layer, but time-dependent changes in the occupation numbers are visible in all layers, promoted by the presence of interface states. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 936 | Dissociation Path Competition of Radiolysis-Ionization induced Molecule Damage under Electron Beam Illumination | Cai, Zenghua; Chen, Shiyou; Wang, Lin-Wang | We developed a procedure based on the real-time time-dependent density functional theory (rt-TDDFT) for simulating the radiolysis damage processes of molecules, which can describe the ionization cross sections of electronic states and the fast dissociation processes caused by the hot carrier cooling and the Auger decay on deep levels. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 937 | Generalized nanoquanta exchange-correlation kernel and nonhydrogenic Rydberg series of excitonic binding energies in monolayer WS2 | Turkowski, Volodymyr; Galicia-Hernandez, Jose Mario; Hernandez-Cocoletzi, Gregorio; Rahman, Talat | We have formulated a methodology to derive a generalized nanoquanta (nanoquanta+) TDDFT exchange-correlation (XC) kernel that is capable of describing excitonic properties of extended systems. | Session 61: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |
| 938 | Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory | Cytter, Yael; Rabani, Eran; Neuhauser, Daniel; Preising, Martin; Redmer, Ronald; Baer, Roi | In this talk, I will review our recent developments to calculate the KS conductivity within the stochastic DFT framework, which requires knowledge only of the KS Hamiltonian but not its eigenstates and values. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 939 | Towards a systematic multi-scale method for excitations in molecular materials in the BigDFT code | Stella, Martina; Ratcliff, Laura; Genovese, Luigi | We are developing a multi-scale approach in the BigDFT code where high accuracy is combined with the ability of treating big systems to eventually go beyond implicit models. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 940 | MuST: An integrated ab initio framework for the study of disordered structures | Wang, Yang; Eisenbach, Markus; Liu, Xianglin; Odbadrakh, Khorgolkhuu; Terletska, Hanna; Tam, Ka-Ming; Zhang, Yi; chioncel, liviu | In this presentation, I will introduce a new public software package, called MuST, designed for enabling first principles investigation of disordered materials. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 941 | Understanding the chemical enhancement mechanism of 2D substrate enhanced Raman Spectroscopy (2D-SERS). | Ulman, Kanchan; Quek, Su Ying | Using first principles calculations, we study the chemical enhancement mechanism using typical probe molecules such as pyridine and pthalocyanine on 2D substrates, highlighting the role of electron-phonon coupling and charge-transfer excitons in the chemical enhancement mechanism of 2D-SERS. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 942 | Local mixing in modified Becke-Johnson potential for low-dimensional systems | Rauch, Tomas; Marques, Miguel; Botti, Silvana | We propose an extension to the modified Becke-Johnson potential [1] that enables its use to study both heterogeneous and low-dimensional systems. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 943 | Periodic Electronic Structure Calculations With Density Matrix Embedding Theory | Pham, Hung; Hermes, Matthew; Gagliardi, Laura | We developed a periodic version of density matrix embedding theory, DMET, with which it is possible to perform electronic structure calculations on periodic systems, and compute the band structure of solid-state materials. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 944 | Density Functional Theory-based study of charge transfer in doped silicon nanowire with gold leads: A toy model for the p-n junction photovoltaic device | Walker, Nathan; Kilin, Dmitri; Kryjevski, Andrei | We analyze a toy model for p-n junction photovoltaic devices by simulating photoexcited state dynamics in silicon nanowires doped with aluminum and phosphorus atoms and capped with gold leads. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 945 | HJ-Aggregate Theory Applied to Interacting SP3-Hybridization Defects in Carbon Nanotubes | Weight, Braden; Sifain, Andrew; Gifford, Brendan; Kilina, Svetlana; Tretiak, Sergei | In this work, we aim to model the interactions between nearby defects using density functional theory (DFT) and, extending to excited states, time-dependent DFT (TD-DFT) in order to fit these interactions to a well-known descriptor of analogous systems known as HJ-aggregate theory. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 946 | Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo | Petras, Hayley; Ramadugu, Sai; Shepherd, James | This method has shown promise when applied to model systems like the electron gas (Phys. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 947 | Dynamical configuration interaction study of free base porphyrin | Dvorak, Marc; Rinke, Patrick | We apply the recently developed dynamical configuration interaction (DCI) theory to study the low-lying excited states of free base porphyrin. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 948 | Light driven Non-Thermal Amorphization Mechanism of Phase Change Material | Tiwari, Subodh; Nakano, Aiichiro; Shimojo, Fuyuki; Kalia, Rajiv; Branicio, Paulo; Vashishta, Priya | We perform excited-state dynamics within the framework of density functional theory to understand the mechanism behind such crystalline-to-amorphous transition for Germanium Telluride (GeTe). | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 949 | First Principles Simulations of HgxCd1-x(S,Se) Optical Properties | Hernandez Alvarez, Erick; Smith, Andrew; Schleife, Andre | Here we describe the optical properties of zinc blende Hg xCd 1-xS and Hg xCd 1-xSe alloys from first principles simulations across the compositional space. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 950 | DFT: the lore of smoothing and tetrahedra is wrong | Jorgensen, Jeremy; Hart, Gus | Tests we have performed demonstrate that both methods fail to accomplish either assertion. | Session 62: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |
| 951 | Ground and excited states of open-shell system from a spin-flip Bethe-Salpeter approach | Strubbe, David | Therefore, we introduce a spin-flip approach to the GW/Bethe-Salpeter approach (GW/BSE), taking advantage of a similar structure of the equations to TDDFT, but with an ab initio long-ranged and non-local interaction kernel, which enables more accurate calculations of excited states. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 952 | All-electron Implementation of Bethe-Salpeter Equation Method: Development and Application | Yao, Yi; Golze, Dorothea; Liu, Chi; Rinke, Patrick; Blum, Volker; Kanai, Yosuke | We benchmarked the accuracy of our implementation 1 on low lying optical excitations of organic molecules in the Thiel benchmark set 2 for validation, and the basis-set dependence is carefully analyzed. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 953 | Efficient Construction of 4-point Green’s Function in Real-Space Representation using Permutation Sampling Monte Carlo method | Spanedda, Nicole; McLaughlin, Peter; Chakraborty, Arindam | In this work we demonstrated the linear scaling of computational cost with the number of molecular-orbital basis functions that was achieved by the PSMC method. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 954 | Equation of motion coupled-cluster approach for multi-electron excitations in x-ray spectra | Rehr, John; Vila, Fernando; Kas, Joshua; Kowalski, Karol; Peng, Bo | We present a real-time equation of motion coupled cluster approach [1] for calculations of multi-electron excitations in core-level x-ray absorption and emission spectra. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 955 | Real-time EOM-CCS Green’s function method for the core spectral functions | Vila, Fernando; Rehr, John; Peng, Bo; Kowalski, Karol | 1 Finally, we present results for low N systems. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 956 | Neutral Excitation Energies of Crystalline Solids from Periodic Equation-of-Motion Coupled-Cluster Theory | Wang, Xiao; Berkelbach, Timothy | We present an ab initio study on electronically excited states of solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EE-EOM-CCSD). | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 957 | Fingerprints of dynamical correlation in electron spectroscopies | Gatti, Matteo | Fingerprints of dynamical correlation in electron spectroscopies | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 958 | Biexcitons and exciton dynamics in low-dimensional systems from an ab initio interacting Green’s function formalism | Da Jornada, Felipe; Cepellotti, Andrea; Louie, Steven | We present here a first-principles formalism based on the interacting Green’s function to compute and understand these excitations and their dynamics. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 959 | Electron-hole attraction effect under time-dependent electric field within a generalized Landau-Zener model | Shinohara, Yasushi | We develop a much simpler model that has an electron-hole attraction term imitating the exchange term on the top of the Landau-Zener model to investigate the dynamical effect of electron-hole attraction. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 960 | First principle excited state calculations using a frequency–dependent geminal–screened electron-hole interaction kernel | McLaughlin, Peter; Chakraborty, Arindam | We present the frequency–dependent geminal–screened electron–hole interaction kernel (FD–GSIK) method for describing electron–hole correlation in electronically excited many–electron systems. | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 961 | Atomic relativistic approximation for ab initio prediction of excited-state potential energy surfaces and X-ray spectra | Zhang, Tianyuan; Kasper, Joseph; Li, Xiaosong | In this work, we demonstrate atomic exact two-component (X2C) predictions of the L 2,3-edge X-ray absorption spectra of five representative heavy-atom-centered molecules and the excited-state potential energy curves of the platinum dimer (Pt 2). | Session 63: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |
| 962 | Nonlinear optics from first-principles real-time approaches | Grüning, Myrta; Attaccalite, Claudio | In this talk, I’ll first present a real-time approach derived from the non-equilibrium Green’s function, that allows extending the GW+BSE approach beyond the linear regime. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 963 | Exciton bandstructure in carbon nanotubes from many-body perturbation theory | Novichkova, Dana; Qiu, Diana; Refaely-Abramson, Sivan | In this study, we explore the excitonic bandstructure of a quasi 1D system – single wall carbon nanotubes (SWCNTs), a well-examined material due to its unique electronic properties and application in optoelectronic devices. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 964 | Exciton and Spin Dynamics for Quantum Defects in Two-dimensional Materials from First-principles | Ping, Yuan | This work shows how we solve the numerical convergence issues for charged defect properties in 2D materials at both the DFT and many body perturbation theory (GW/Bethe-Salpeter equation), and how we tackle the complex many body interactions including electron-electron, electron-phonon and defect-excitons for the excited state dynamics of spin defects in 2D materials. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 965 | Local Field Effect on Non-local Dielectric Screening of Two-Dimensional Interface Systems: A First-principles Study | Guo, Chunhao; Xu, Junqing; Rocca, Dario; Ping, Yuan | We used this method to calculate prototypical 2D interface systems (heterojunctions and bilayers) and compared with explicit calculations. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 966 | Microscopic Theory of Plasmons in Substrate-supported Borophene | Haldar, Anubhab; Cortes, Cristian; Darancet, Pierre; Sharifzadeh, Sahar | In this talk, we present first-principles density functional theory calculations of the dielectric and plasmonic properties of borophene grown on Ag(111). | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 967 | Impact of Defects on Electronic and Optical Properties of 2D Germanium Selenide | Cohen, Arielle; Lewis, Kirk; Huang, Tianlun; Sharifzadeh, Sahar | We apply density functional theory (DFT) and many-body perturbation theory to understand the electronic and optical properties of point vacancies in monolayer GeSe. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 968 | Investigating the Role of Electron-Phonon Interactions and Reduced Dimensionality on Optical Excitations in Monolayer GeSe | Huang, Tianlun; Lewis, Kirk; Cohen, Arielle; Sharifzadeh, Sahar | We utilize density functional theory, density functional perturbation theory, and many-body perturbation theory to study both bulk and monolayer GeSe. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 969 | Dielectric embedding GW for weakly coupled molecule-substrate interfaces | Liu, Zhenfei | In this work, we develop a dielectric embedding approach based on GW, which significantly reduces the computational cost of direct GW for interfaces without sacrificing accuracy. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 970 | Energy-level Alignments and Schottky Barrier Heights of Metal-2D Material Interfaces | Noori, Keian; Xuan, Fengyuan; Quek, Su Ying | In this work we use the newly-developed XAF-GW approach 2 to study large supercells at the many-body GW level, thus including the full effects of dielectric screening. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 971 | Dependence of 2D nitride electronic and optical properties on heterostructure stacking orientation | Sanders, Nocona; 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 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 972 | Optical trap for two-dimensional excitons | Katow, Hiroki; Akashi, Ryosuke; Miyamoto, Yoshiyuki; Tsuneyuki, Shinji | In this presentation, we propose an optical trapping technique for the exciton. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 973 | Accurate and approximative many-body methods for optical gap of semiconducting 2D materials | Karlicky, Frantisek | We show which factors are important to obtain accurate QP and optical gaps by GW+BSE approach and we evaluate the magnitudes of such factors [1-3]. | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 974 | Valley Zeeman Effect in 2D Transition Metal Dichalcogenides from First Principles | Xuan, Fengyuan; Quek, Su Ying | We compute the g-factors for TMD materials using density functional theory (DFT) and include self-energy corrections within many-body perturbation theory (MBPT). | Session 64: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |
| 975 | Polarons from first principles | Giustino, Feliciano | In this talk I will describe our recent work aimed at describing polarons and their spectroscopic signatures from first principles. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 976 | Theory and First-Principle Calculation of Photoemission Spectra from Optically Excited States | Cao, Ting; Dani, Keshav; Heinz, Tony | In this talk, I will present our recent development on the theory and first-principle methods in the study of the photoemission spectra of low-dimensional materials. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 977 | First Principles Studies of Photoluminescence of Functional Materials | Jin, Yu; Govoni, Marco; Galli, Giulia | Building on our previous work on calculations of absorption spectra from first principles [1], we present a method to compute photoluminescence spectra based on the solution of the generalized quantum Liouville equation, including electron-phonon interaction [2]. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 978 | Deep ultraviolet luminescence and charge-transfer excitons in atomically thin GaN quantum wells | Lee, Woncheol; Bayerl, Dylan; Sanders, Nocona; Deng, Zihao; Kioupakis, Emmanouil | We investigate the electronic, excitonic, and optical properties of atomically thin GaN quantum wells embedded in AlN or AlGaN barriers using first-principles calculations based on density functional theory (DFT) and many-body perturbation theory. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 979 | Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems | Singh, Yashpal; Wang, Lin-Wang | In this work, we consider AlAs, AlP, GaP, and ZnS as our prototype systems to perform sc-GW calculations by expressing the full G matrix using a plane-wave basis set. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 980 | Spin-wave dispersion of Cu2MnAl, Ni2MnSn, and Pd2MnSn based on quasi-particle self-consistent GW method | Okumura, Haruki; Sato, Kazunori; Kotani, Takao | We calculated the spin-wave dispersion and the stiffness constants of three metallic ferromagnetic Heusler alloys: Cu 2MnAl, Ni 2MnSn, and Pd 2MnSn. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 981 | Self-consistent GW method for solids: efficient implementation | Kutepov, Andrey | Self-consistent GW method for solids: efficient implementation | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 982 | Systematic QSGW calculations on the electronic structure of rare-earth nitrides | Sato, Kazunori; Kotani, Takao; Suzuki, Katsuhiro | In this paper, we present systematic electronic structure calculations of RE nitrides by using quasi-particle self-consistent GW (QSGW) method. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 983 | Jigsaw Puzzle Orbitals for Electronic Structure | Pashov, Dimitar; Schilfgaarde, Mark | We present the jigsaw-puzzle orbitals (JPOs), a recently developed basis set for solving the one-particle Schrödinger equation with an optimally constructed minimal basis set. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 984 | First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism | Canning, Andrew; Del Ben, Mauro; 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 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 985 | Excitation Pathways in Resonant Inelastic X-ray Scattering from Many-Body Perturbation Theory | Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia | In this talk, we present a novel many-body approach to RIXS. | Session 65: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |
| 986 | Many-body effective energy theory: photoemission at strong correlation | Di Sabatino, Stefano | In this talk we illustrate some of these problems and efforts to go overcome them [1-3]. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 987 | Stochastic Many-Body Perturbation theory beyond the GW approximation | Vlcek, Vojtech | I will present new stochastic approaches for the computation of electronic excitations within the many-body perturbation theory. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 988 | Stochastic resolution of identity to second order Green’s function: ground-state and quasi-particle properties. | Dou, Wenjie; Takeshita, Tyler; Chen, Ming; Baer, Roi; Neuhauser, Daniel; Rabani, Eran | To assess the accuracy of the real-time sRI-GF2, we study a series of molecules and compare our results to experiments and to a many-body perturbation approach based on the GW approximation, where we find that the real-time sRI-GF2 is as accurate as self-consistent GW. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 989 | Effects of electron-hole interactions in single-particle 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 and hence the GW self-energy, as well as in reshaping single-particle excitations at the GW level. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 990 | Core-Level Spectra for Disordered Systems from GW | Golze, Dorothea; Rinke, Patrick | We apply our recently developed GW core-level method to predict highly accurate X-ray photoelectron spectra (XPS) of disordered carbon-based materials, which require model sizes of more than 100 atoms. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 991 | Core and valence electron excitations in SrTiO3 and MgO: a first-principles study including many-body effects | Begum, Vijaya; Gruner, Markus; Pentcheva, Rossitza | Using density functional theory calculations combined with many-body perturbation theory we investigate the optical and XAS spectra of two paradigmatic oxides, SrTiO 3 and MgO. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 992 | Cumulant expansion of the exciton Green’s function: A unified approach for many-body intrinsic, extrinsic, and interference effects in XAS | Kas, Joshua; Rehr, John; Vinson, John | Here we present a unified approach which treats satellites in terms of the real-time density response to the sudden appearance of an exciton, which is in turn described by solutions of the Bethe-Salpeter equation at a specific energy. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 993 | Computational characterization of the RIXS Raman-to-fluorescence crossover in BaFe2As2 | Gilmore, Keith; Pelliciari, Jonathan; Schmitt, Thorsten | Resonant inelastic X-ray scattering (RIXS) studies have significantly enhanced our understanding of correlated materials. We recently collected RIXS data on metallic BaFe 2As 2 at the Fe L 3 edge, which exhibits a Raman-to-fluorescence crossover as the absorption threshold is traversed. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 994 | Electronic structure of 3d-transition metal dioxide clusters from GW calculations | Rezaei, Meisam; Ogut, Serdar | Transition metal oxide clusters are not only scientifically interesting, but they are also challenging systems to model using first principles approaches due to strong electron correlations and their open-shell character. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 995 | Importance of long-range correlations in transition metal compounds: First-principle studies using the the multitier GW+EDMFT approach | Nilsson, Fredrik; Petocchi, Francesco; Werner, Philipp; Aryasetiawan, Ferdi | In this talk I discuss the recently developed multitier combination of the GW-approximation and dynamical mean-field theory [1], a parameter-free ab-initio method which yields a fully self-consistent description of both long- and short-range correlations. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 996 | Dynamically Screened Excitons in Heteropolar Semiconductors: The Case of Halide Perovskites | Filip, Marina; Haber, Jonah; Neaton, Jeffrey | State of the art GW/BSE methods for prediction of excitons typically only include the static electronic contribution to the screening. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 997 | GW calculations and ultraviolet photoelectron spectroscopy of gas phase ion pairs – a window into the electronic structures of ionic liquids | Kahk, Juhan Matthias; Kuusik, Ivar; Kisand, Vambola; Lischner, Johannes | In this study, it is shown that the GW method yields a consistent description of the gas phase ion pairs that is only weakly dependent on the mean field starting point. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |
| 998 | Low-cost alternatives to the Bethe-Salpeter equation: a simple hybrid functional for excitonic effects in solids | Sun, Jiuyu; Ullrich, Carsten | We perform a systematic assessment of these simplified approaches, and find that they yield optical absorption spectra and exciton binding energies of semiconductors and wide-gap insulators in close agreement with standard BSE. | Session 66: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |