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First Principles Approaches to Defects

FOCUS · L63 · ID: 354970

Presentations

  • Charged Defects in TiO<sub>2 </sub>Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties

    ORAL

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

    ORAL

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    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

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

    ORAL

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    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

    View abstract →