First Principles Approaches to Defects

Presentations

• First principles study of defect properties of II-VI photovoltaic materials

  Invited

  March 4, 2020, 8:00 AM – March 4, 2020, 8:36 AM

  Presenters

  • Suhuai Wei

    • Beijing Computational Science Research Center
    • Beijing Computational Science Res Ctr

  Authors

  • Suhuai Wei

    • Beijing Computational Science Research Center
    • Beijing Computational Science Res Ctr

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• First-Principles Study on the Defect Physics of Ternary Chalcopyrite ZnGeP₂ through Hybrid Functional

  ORAL

  March 4, 2020, 8:36 AM – March 4, 2020, 8:48 AM

  Presenters

  • Menglin Huang

    • East China Normal University

  Authors

  • Menglin Huang

    • East China Normal University

  • Shanshan Wang

    • East China Normal University

  • Shiyou Chen

    • East China Normal University

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• Dimensionality-suppressed chemical doping in 2D semiconductors: the cases of phosphorene, MoS₂, and ReS₂ from first-principles

  ORAL

  March 4, 2020, 8:48 AM – March 4, 2020, 9:00 AM

  Presenters

  • Ji-Hui Yang

    • Department of Physics, Fudan University

  Authors

  • Ji-Hui Yang

    • Department of Physics, Fudan University

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• First-principles study of defect physics in a photovoltaic semiconductor Cu₂ZnGeSe₄

  ORAL

  March 4, 2020, 9:00 AM – March 4, 2020, 9:12 AM

  Presenters

  • Lele Cai

    • East China Normal University

  Authors

  • Lele Cai

    • East China Normal University

  • Shiyou Chen

    • East China Normal University

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• First principles calculations of phonons and Raman and infrared spectra in ZnGeGa₂N₄ .

  ORAL

  March 4, 2020, 9:12 AM – March 4, 2020, 9:24 AM

  Presenters

  • Amol Ratnaparkhe

    • Case Western Reserve University

  Authors

  • Amol Ratnaparkhe

    • Case Western Reserve University

  • Walter Lambrecht

    • Case Western Reserve University

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• Energy landscape of vacancy-related defects in silicon: a comprehensive picture from DFT and GW

  ORAL

  March 4, 2020, 9:24 AM – March 4, 2020, 9:36 AM

  Presenters

  • Gabriela Herrero-Saboya

    • CEA de Bruyeres-le-Chatel

  Authors

  • Gabriela Herrero-Saboya

    • CEA de Bruyeres-le-Chatel

  • Layla Martin-Samos

    • CNR-IOM Democritos

  • Anne Hemeryck

    • LAAS-CNRS

  • Nicolas Richard

    • CEA de Bruyeres-le-Chatel

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• Charged Defects in TiO₂ Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties

  ORAL

  March 4, 2020, 9:36 AM – March 4, 2020, 9:48 AM

  Presenters

  • Saswata Bhattacharya

    • Physics, Indian Institute of Technology Delhi
    • Department of Physics, Indian Institute of Technology Delhi
    • Indian Inst of Tech-New Delhi
    • Dept of Physics, Indian Istitute of Technology Delhi, New Delhi
    • Physics, Indian Institute of Technology, IIT Delhi

  Authors

  • Pooja Basera

    • Indian Inst of Tech-New Delhi

  • Saswata Bhattacharya

    • Physics, Indian Institute of Technology Delhi
    • Department of Physics, Indian Institute of Technology Delhi
    • Indian Inst of Tech-New Delhi
    • Dept of Physics, Indian Istitute of Technology Delhi, New Delhi
    • Physics, Indian Institute of Technology, IIT Delhi

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• The Barrier to the Small Polaron Formation in Metal Peroxides

  ORAL

  March 4, 2020, 9:48 AM – March 4, 2020, 10:00 AM

  Presenters

  • Shuaishuai Yuan

    • McGill Univ

  Authors

  • Shuaishuai Yuan

    • McGill Univ

  • Zi Wang

    • McGill Univ

  • Maximilian L. F. Baron

    • McGill Univ

  • Kirk H Bevan

    • McGill Univ

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• Machine learned defect and impurity levels in perovskite halides and CdTe

  ORAL

  March 4, 2020, 10:00 AM – March 4, 2020, 10:12 AM

  Presenters

  • Arun Kumar Mannodi Kanakkithodi

    • Argonne Natl Lab

  Authors

  • Arun Kumar Mannodi Kanakkithodi

    • Argonne Natl Lab

  • Fatih G Sen

    • Argonne Natl Lab

  • Michael Toriyama

    • Argonne Natl Lab
    • Northwestern University

  • Michael J Davis

    • Argonne Natl Lab

  • Maria Chan

    • Argonne Natl Lab
    • Center for Nanoscale Materials, Argonne National Laboratory

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• Many-body embedding for excited states of Fe in III-nitrides

  ORAL

  March 4, 2020, 10:12 AM – March 4, 2020, 10:24 AM

  Presenters

  • Cyrus Dreyer

    • Columbia University
    • Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA and Center for Computational Quantum Physics, Flatiron Institute, 162 5th
    • Department of Physics and Astronomy, Stony Brook University
    • State Univ of NY - Stony Brook
    • Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA, and Center for Computational Quantum Physics, Flatiron Institute, 162 5th

  Authors

  • Cyrus Dreyer

    • Columbia University
    • Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA and Center for Computational Quantum Physics, Flatiron Institute, 162 5th
    • Department of Physics and Astronomy, Stony Brook University
    • State Univ of NY - Stony Brook
    • Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA, and Center for Computational Quantum Physics, Flatiron Institute, 162 5th

  • Lukas Muechler

    • Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA
    • Center for Computational Quantum Physics, Flatiron Institute
    • Center for Computational Quantum Physics, The Flatiron Institute

  • Malte Roesner

    • Radboud University
    • Institute for Molecules and Materials, Radboud University
    • Radboud University, Institute for Molecules & Materials, Heijendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands
    • Theory of Condensed Matter Department, Radboud University

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• Monte Carlo Simulations of Non-Linear Evolution of Materials Resistivity

  ORAL

  March 4, 2020, 10:24 AM – March 4, 2020, 10:36 AM

  Presenters

  • Steven Hancock

    • University of Georgia

  Authors

  • Steven Hancock

    • University of Georgia

  • Yohannes Abate

    • University of Georgia

  • David P Landau

    • University of Georgia

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• Formation energies of charged defects in 2D materials - a new perspective

  ORAL

  March 4, 2020, 10:36 AM – March 4, 2020, 10:48 AM

  Presenters

  • Andrew O'Hara

    • Department of Physics and Astronomy, Vanderbilt Univ
    • Department of Physics and Astronomy, Vanderbilt University
    • Vanderbilt University

  Authors

  • Andrew O'Hara

    • Department of Physics and Astronomy, Vanderbilt Univ
    • Department of Physics and Astronomy, Vanderbilt University
    • Vanderbilt University

  • Blair Tuttle

    • Department of Physics, Penn State Behrend

  • Xiaoguang Zhang

    • University of Florida
    • Department of Physics, University of Florida
    • Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida
    • Physics, University of Florida

  • Sokrates T Pantelides

    • Department of Physics and Astronomy, Vanderbilt Univ
    • Department of Physics and Astronomy, Vanderbilt University
    • Vanderbilt University

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• Origin of n-type conductivity of monolayer MoS2

  ORAL

  March 4, 2020, 10:48 AM – March 4, 2020, 11:00 AM

  Presenters

  • Akash Singh

    • Indian Institute of Science

  Authors

  • Akash Singh

    • Indian Institute of Science

  • Abhishek Singh

    • Indian Institute of Science

  View abstract →