Computational design and discovery of novel materials V: Electronic structure

Presentations

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

  Invited

  March 5, 2020, 2:30 PM – March 5, 2020, 3:06 PM

  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

  March 5, 2020, 3:06 PM – March 5, 2020, 3:18 PM

  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

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

  ORAL

  March 5, 2020, 3:18 PM – March 5, 2020, 3:30 PM

  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

  March 5, 2020, 3:30 PM – March 5, 2020, 3:42 PM

  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

  March 5, 2020, 3:42 PM – March 5, 2020, 3:54 PM

  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

  March 5, 2020, 3:54 PM – March 5, 2020, 4:06 PM

  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

  March 5, 2020, 4:06 PM – March 5, 2020, 4:18 PM

  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

  March 5, 2020, 4:18 PM – March 5, 2020, 4:30 PM

  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

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• Predicting 2D Materials with Machine Learning

  ORAL

  March 5, 2020, 4:30 PM – March 5, 2020, 4:42 PM

  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

  March 5, 2020, 4:42 PM – March 5, 2020, 4:54 PM

  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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• A tunable and unidirectional one-dimensional electronic system Nb_2n+1Si_nTe_4n+2

  ORAL

  March 5, 2020, 4:54 PM – March 5, 2020, 5:06 PM

  Presenters

  • Zhen Zhu

    • Shanghai Jiao Tong Univ

  Authors

  • Zhen Zhu

    • Shanghai Jiao Tong Univ

  • Hao Zheng

    • Shanghai Jiao Tong Univ

  • Jinfeng Jia

    • Shanghai Jiao Tong Univ

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

  ORAL

  March 5, 2020, 5:06 PM – March 5, 2020, 5:18 PM

  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

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

  ORAL

  March 5, 2020, 5:18 PM – March 5, 2020, 5:30 PM

  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

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