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Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors

FOCUS · J56 · ID: 381732

Presentations

  • Computational discovery of ultra-wide-band-gap semiconductors

    Invited

    –

    Presenters

    • Emmanouil Kioupakis

      University of Michigan

    Authors

    • Emmanouil Kioupakis

      University of Michigan

    • Sieun Chae

      University of Michigan

    • Kelsey A Mengle

      University of Michigan

    • Kyle Bushick

      University of Michigan

    • Nocona Sanders

      University of Michigan

    • Nick Pant

      University of Michigan

    • Sahil Dagli

      University of Michigan

    • Jihang Lee

      University of Michigan

    • John Heron

      University of Michigan

    View abstract →

  • Rational design of bismuth-based oxide double-perovskite semiconductors with large band-gap tunability

    ORAL

    –

    Presenters

    • Arashdeep Thind

      Institute of Materials Science & Engineering, Washington University in St. Louis, Institute of Materials Science and Engineering, Washington University in St. Louis, Institute of Materials Science & Engineering, Washington University, St. Louis

    Authors

    • Arashdeep Thind

      Institute of Materials Science & Engineering, Washington University in St. Louis, Institute of Materials Science and Engineering, Washington University in St. Louis, Institute of Materials Science & Engineering, Washington University, St. Louis

    • Charlie Loitman

      Department of Mechanical Engineering and Materials Science, Yale University

    • ZHAOHAN ZHANG

      Institute of Materials Science & Engineering, Washington University in St. Louis, Institute of Materials Science & Engineering, Department of Mechanical Engineering & Materials Science, Washington University in St. Louis, Institute of Materials Science & Engineering, Washington University, St. Louis

    • Steven Hartman

      Institute of Materials Science & Engineering, Washington University in St. Louis, Materials Science and Technology Division, Los Alamos National Laboratory, Institute of Materials Science & Engineering, Washington University, St. Louis

    • Ghanshyam Pilania

      Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos National Laboratory

    • Rohan Mishra

      Department of Mechanical Engineering & Materials Science, Washington University in St. Louis, Institute of Materials Science & Engineering, Department of Mechanical Engineering & Materials Science, Washington University in St. Louis, Washington University, St. Louis, Institute of Materials Science and Engineering, Washington University in St. Louis, Institute of Materials Science & Engineering, Washington University, St. Louis

    View abstract →

  • Prospects for High Carrier Mobility in the Cubic Germanates

    ORAL

    –

    Presenters

    • Andrew Rowberg

      University of California, Santa Barbara

    Authors

    • Andrew Rowberg

      University of California, Santa Barbara

    • Karthik Krishnaswamy

      University of California, Santa Barbara

    • Chris Van de Walle

      University of California, Santa Barbara, Materials, University of California, Santa Barbara, Materials Department, University of California, Santa Barbara, Materials Department, University of California Santa Barbara

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  • Prediction of New Ferroelectric Clathrate and Polar Oxynitrides

    ORAL

    –

    Presenters

    • Ronald Cohen

      Carnegie Inst of Washington

    Authors

    • Ronald Cohen

      Carnegie Inst of Washington

    • Li Zhu

      Carnegie Inst of Washington

    • Hiroyuki Takenaka

      University of California, Santa Cruz, Department of Chemistry and Biochemistry, UCSC

    • Timothy A Strobel

      Carnegie Inst of Washington

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  • A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride

    ORAL

    –

    Presenters

    • Lauren Walters

      Northwestern University

    Authors

    • Lauren Walters

      Northwestern University

    • Nathan J Szymanski

      Northwestern University

    • Danilo Puggioni

      Northwestern University

    • James M Rondinelli

      Northwestern University, McCormick School of Engineering, Department of Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

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  • Quantifying the stability of the anion ordering in SrVO<sub>2</sub>H

    ORAL

    –

    Presenters

    • Masayuki Ochi

      Osaka Univ, Physics, Osaka University, Department of Physics, Osaka University, Physics, Osaka Univ, department of physics, Osaka university

    Authors

    • Masayuki Ochi

      Osaka Univ, Physics, Osaka University, Department of Physics, Osaka University, Physics, Osaka Univ, department of physics, Osaka university

    • Kazuhiko Kuroki

      Osaka Univ, Department of Physics, Osaka University

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  • Conductivity, elastic moduli and phase transitions in the Li10GeP2O12 solid-state electrolyte from first-principles molecular dynamics

    ORAL

    –

    Presenters

    • Giuliana Materzanini

      THEOS, EPFL

    Authors

    • Giuliana Materzanini

      THEOS, EPFL

    • Leonid Kahle

      THEOS, EPFL

    • Aris Marcolongo

      IBM Zurich

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,, Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, THEOS, EPFL, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland, Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Materials Engineering, EPFL, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

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  • The linear electro-optical effect in thin oxide films

    ORAL

    –

    Presenters

    • Alexander Demkov

      University of Texas at Austin, Department of Physics, The University of Texas at Austin

    Authors

    • Alexander Demkov

      University of Texas at Austin, Department of Physics, The University of Texas at Austin

    • Ali Hamze

      University of Texas at Austin, Samsung Research America

    • Wente Li

      University of Texas at Austin

    • Therese Paoletta

      University of Texas at Austin

    • Kurt Fredrickson

      University of Texas at Austin

    View abstract →