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Computational design and discovery of novel materials V: Electronic structure

FOCUS · U43 · ID: 354447

Presentations

  • Towards ideal topological materials: Comprehensive database searches using symmetry indicators

    Invited

    –

    Presenters

    • Xiangang Wan

      Nanjing Univ

    Authors

    • Feng Tang

      Nanjing Univ

    • Hoi Chun Po

      Massachusetts Institute of Technology, MIT, Department of Physics, MIT, Department of Physics, Massachusetts Institute of Technology, Massachusetts Institute of Technology MIT

    • Ashvin Vishwanath

      Harvard University, Physics, Harvard University, Department of Physics, Harvard University

    • Xiangang Wan

      Nanjing Univ

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  • First principle study of structural, electronic and magnetic properties of layer-structured MnSb

    ORAL

    –

    Presenters

    • Bipin Lamichhane

      Physics and Astronomy, Mississippi State University, Department of Physics and Astronomy, Mississippi State University

    Authors

    • Bipin Lamichhane

      Physics and Astronomy, Mississippi State University, Department of Physics and Astronomy, Mississippi State University

    • Dinesh Thapa

      Physics and Astronomy, Mississippi State University, Department of Physics and Astronomy, Mississippi State University

    • Chandani Nandadasa

      Physics and Astronomy, Mississippi State University

    • Junseong Song

      Department of Energy Science, Sungkyunkwan University, Energy Science, Sungkyunkwan University

    • Sung Wng Kim

      Energy Science, Sungkyunkwan University, Sungkyunkwan University

    • Seong-Gon Kim

      Physics and Astronomy, Mississippi State University, Department of Physics and Astronomy, Mississippi State University

    View abstract →

  • Near-Fermi-level electronic states in hexagonal ABC compounds from first principles

    ORAL

    –

    Presenters

    • Konrad Genser

      Rutgers University, New Brunswick

    Authors

    • Konrad Genser

      Rutgers University, New Brunswick

    • Karin M Rabe

      Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Department of Physics and Astronomy, Rutgers University, New Brunswick

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  • A symmetry-based approach to reciprocal space path selection in band structure calculations

    ORAL

    –

    Presenters

    • Jason Munro

      Energy Technologies Area, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

    Authors

    • Jason Munro

      Energy Technologies Area, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

    • Katherine Latimer

      Department of Physics, University of California, Berkeley

    • Shyam Dwaraknath

      Lawrence Berkeley National Laboratory, Energy Technologies Area, Lawrence Berkeley National Laboratory

    • Kristin Persson

      Energy Technologies Area, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Materials Science and Engineering, University of California, Berkeley

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  • Electronic structure of bulk SmSbTe

    ORAL

    –

    Presenters

    • Brandon Miller

      Univ of Arkansas-Fayetteville

    Authors

    • Brandon Miller

      Univ of Arkansas-Fayetteville

    • Jin Hu

      Univ of Arkansas-Fayetteville, Physics, Univ of Arkansas-Fayetteville, University of Arkansas

    • Salvador Barraza-Lopez

      Physics, Univ of Arkansas-Fayetteville, Univ of Arkansas-Fayetteville, University of Arkansas

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  • Atomic-Level Insight into Oxygen Adsorption on (hkl) Platinum Surfaces and Implications for the Reactivity in the Oxygen Reduction Reaction

    ORAL

    –

    Presenters

    • Shiyi Wang

      Department of Chemical and Biological Engineering, University of Colorado Boulder

    Authors

    • Shiyi Wang

      Department of Chemical and Biological Engineering, University of Colorado Boulder

    • Enbo Zhu

      Department of Materials Science and Engineering, University of California, Los Angeles

    • Yu Huang

      Department of Materials Science and Engineering, University of California, Los Angeles

    • Hendrik Heinz

      Department of Chemical and Biological Engineering, University of Colorado Boulder, Department of Chemical and Biological Engineering, University of Colorado, Boulder, University of Colorado, Boulder

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  • Novel fundamental bounds in photovoltaic materials

    ORAL

    –

    Presenters

    • Ella Banyas

      University of California, Berkeley

    Authors

    • Ella Banyas

      University of California, Berkeley

    • Liang Tan

      Molecular Foundry, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Lab

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  • Catalytic properties of one-dimensional electrides: A first-principles study

    ORAL

    –

    Presenters

    • Jinseon Park

      Department of Physics and Astronomy, University of Tennessee, Knoxville

    Authors

    • Jinseon Park

      Department of Physics and Astronomy, University of Tennessee, Knoxville

    • Mina Yoon

      Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A., Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, CNMS, Oak Ridge National Lab, Oak Ridge National Lab

    View abstract →

  • Predicting 2D Materials with Machine Learning

    ORAL

    –

    Presenters

    • Gabriel Schleder

      Universidade Federal do ABC, Brazilian Nanotechnology National Laboratory (LNNano), CNPEM, Brazil

    Authors

    • Gabriel Schleder

      Universidade Federal do ABC, Brazilian Nanotechnology National Laboratory (LNNano), CNPEM, Brazil

    • Carlos Mera

      Universidade Federal do ABC, University of Colorado, Boulder

    • Adalberto Fazzio

      Brazilian Nanotechnology National Laboratory, Brazilian Nanotechnology National Laboratory, Campinas, SP, Brazil, Brazilian Nanotechnology National Laboratory (LNNano), CNPEM, Brazil

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  • Predicting band alignments and structural interdependence in 2D hybrid organic inorganic halide lead perovskites from First-Principles Calculations

    ORAL

    –

    Presenters

    • Sampreeti Bhattacharya

      Univ of NC - Chapel Hill, University of North Carolina at Chapel Hill

    Authors

    • Sampreeti Bhattacharya

      Univ of NC - Chapel Hill, University of North Carolina at Chapel Hill

    • Yosuke Kanai

      Univ of NC - Chapel Hill, Department of Chemistry, University of North Carolina at Chapel Hill, University of North Carolina at Chapel Hill

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  • An ab-initio study of structural, electronic, and bonding properties of layer-structured ZnSb

    ORAL

    –

    Presenters

    • Dinesh Thapa

      Physics and Astronomy, Mississippi State University

    Authors

    • Dinesh Thapa

      Physics and Astronomy, Mississippi State University

    • Bipin Lamichhane

      Physics and Astronomy, Mississippi State University, Department of Physics and Astronomy, Mississippi State University

    • Chandani Nandadasa

      Physics and Astronomy, Mississippi State University

    • Junseong Song

      Department of Energy Science, Sungkyunkwan University, Energy Science, Sungkyunkwan University

    • Sung Wng Kim

      Department of Energy Science, Sungkyunkwan University

    • Seong-Gon Kim

      Physics and Astronomy, Mississippi State University, Department of Physics and Astronomy, Mississippi State University

    View abstract →

  • Unraveling the thermodynamic stability, catalytic activity and electronic structure of bimetallic clusters at realistic conditions

    ORAL

    –

    Presenters

    • Shikha Saini

      Department of Physics, Indian Institute of Technology Delhi

    Authors

    • Shikha Saini

      Department of Physics, Indian Institute of Technology 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

    View abstract →