APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session L63: First Principles Approaches to Defects
Focus Session
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Sponsoring Units: DMP DCMP FIAP
Chair: Joel Varley, Lawrence Livermore Natl Lab
Room: Mile High Ballroom 4D
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L63.00001: First principles study of defect properties of II-VI photovoltaic materials
Invited Speaker:
Suhuai Wei
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L63.00002: First-Principles Study on the Defect Physics of Ternary Chalcopyrite ZnGeP2 through Hybrid Functional
Menglin Huang, Shanshan Wang, Shiyou Chen
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L63.00003: Dimensionality-suppressed chemical doping in 2D semiconductors: the cases of phosphorene, MoS2, and ReS2 from first-principles
Ji-Hui Yang
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L63.00004: First-principles study of defect physics in a photovoltaic semiconductor Cu2ZnGeSe4
Lele Cai, Shiyou Chen
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L63.00005: First principles calculations of phonons and Raman and infrared spectra in ZnGeGa2N4 .
Amol Ratnaparkhe, Walter Lambrecht
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L63.00006: Energy landscape of vacancy-related defects in silicon: a comprehensive picture from DFT and GW
Gabriela Herrero-Saboya, Layla Martin-Samos, Anne Hemeryck, Nicolas Richard
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L63.00007: Charged Defects in TiO2 Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties
Pooja Basera, Saswata Bhattacharya
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L63.00008: The Barrier to the Small Polaron Formation in Metal Peroxides
Shuaishuai Yuan, Zi Wang, Maximilian L. F. Baron, Kirk H Bevan
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L63.00009: Machine learned defect and impurity levels in perovskite halides and CdTe
Arun Kumar Mannodi Kanakkithodi, Fatih G Sen, Michael Toriyama, Michael J Davis, Maria Chan
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L63.00010: Many-body embedding for excited states of Fe in III-nitrides
Cyrus Dreyer, Lukas Muechler, Malte Roesner
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L63.00011: Monte Carlo Simulations of Non-Linear Evolution of Materials Resistivity
Steven Hancock, Yohannes Abate, David P Landau
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L63.00012: Formation energies of charged defects in 2D materials - a new perspective
Andrew O'Hara, Blair Tuttle, Xiaoguang Zhang, Sokrates T Pantelides
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L63.00013: Origin of n-type conductivity of monolayer MoS2
Akash Singh, Abhishek Singh
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