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Computational Design and Discovery of Novel Materials I

FOCUS · B47 · ID: 46270

Presentations

  • Computational discovery of extreme-gap semiconductors

    ORAL

    –

    Presenters

    • Sieun Chae

      University of Michigan

    Authors

    • Sieun Chae

      University of Michigan

    • Nocona Sanders

      University of Michigan

    • Kelsey A Mengle

      University of Michigan

    • John T Heron

      University of Michigan, University of Michigan, Ann Arbor, MI, UNited States

    • Emmanouil Kioupakis

      University of Michigan

    View abstract →

  • Computational discovery of semiconducting high-entropy chalcogenide alloys

    ORAL

    –

    Publication: Zihao Deng, Alan Olvera, Joseph Casamento, Juan Lopez, Logan Williams, Ruiming Lu, Guangsha Shi, Pierre F. P. Poudeu, and Emmanouil Kioupakis. Semiconducting high-entropy chalcogenide alloys with ambi-ionic entropy stabilization and ambipolar doping. Chem. Mater. 32, 6070-6077 (2020)

    Presenters

    • Zihao Deng

      University of Michigan

    Authors

    • Zihao Deng

      University of Michigan

    • Logan Williams

      University of Michigan

    • Guangsha Shi

      University of Michigan

    • Emmanouil Kioupakis

      University of Michigan

    View abstract →

  • Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides

    ORAL

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    Publication: "Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides", Phys. Rev. Materials, submitted.

    Presenters

    • Timothy Liao

      University of Texas at Austin

    Authors

    • Timothy Liao

      University of Texas at Austin

    • Weiyi Xia

      Iowa State University

    • Masahiro Sakurai

      Univ of Tokyo-Kashiwanoha

    • Kai-Ming Ho

      Ames Laboratory, The Ames Laboratory, Iowa State University, Department of Physics, Iowa State University, Ames, Iowa 50011, USA

    • Cai-Zhuang Wang

      Iowa State University

    • James R Chelikowsky

      University of Texas at Austin, Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA

    View abstract →

  • Discovery of rare-earth-free magnetic ternary compounds using machine learning assisted adaptive genetic algorithms

    ORAL

    –

    Presenters

    • Weiyi Xia

      Iowa State University

    Authors

    • Weiyi Xia

      Iowa State University

    • Masahiro Sakurai

      Univ of Tokyo-Kashiwanoha

    • Timothy Liao

      University of Texas at Austin

    • Renhai Wang

      Guangdong University of Technology

    • Chao Zhang

      Yantai University

    • Huaijun Sun

      Iowa State University

    • Balamurugan Balasubramanian

      University of Nebraska - Lincoln

    • David J Sellmyer

      University of Nebraska-Lincoln, University of Nebraska - Lincoln

    • Kai-Ming Ho

      Ames Laboratory, The Ames Laboratory, Iowa State University, Department of Physics, Iowa State University, Ames, Iowa 50011, USA

    • James R Chelikowsky

      University of Texas at Austin, Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA

    • Cai-Zhuang Wang

      Iowa State University

    View abstract →

  • High throughput computational design of novel nitride perovskites

    ORAL

    –

    Presenters

    • Viet-Anh Ha

      University of Texas at Austin, The University of Texas at Austin

    Authors

    • Viet-Anh Ha

      University of Texas at Austin, The University of Texas at Austin

    • Hyungjun Lee

      The University of Texas at Austin

    • Feliciano Giustino

      University of Texas at Austin, University of Texas

    View abstract →

  • Screening Fluoride Perovskites for use in Piezoelectrics using High-throughput Calculations.

    ORAL

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    Publication: High-throughput investigation of piezoelectric effect in fluoride perovskites.

    Presenters

    • Gabriel R Persson

      Department of Physics, Chemistry and Biology, Liu

    Authors

    • Gabriel R Persson

      Department of Physics, Chemistry and Biology, Liu

    • Rickard Armiento

      Linkoping University, Linköping University, Department of Physics, Chemestry and Biology, Liu

    • Boris Kozinsky

      Harvard University

    • Marco Fornari

      Central Michigan Univ, Central Michigan University

    • Björn Alling

      Linköping University, Department of Physics, Chemistry and Biology, Liu

    View abstract →