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

Presentations

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

  Invited

  March 16, 2021, 3:00 PM – March 16, 2021, 3:36 PM

  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

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• <i>Ab initio</i> thermodynamics of transition metal oxides for thermochemical energy storage.

  ORAL

  March 16, 2021, 3:36 PM – March 16, 2021, 3:48 PM

  Presenters

  • Natalio Mingo

    • CEA Grenoble

  Authors

  • Suzanne Wallace

    • CEA Grenoble

  • Ambroise van Roekeghem

    • CEA Grenoble

  • Anton Bochkarev

    • Ruhr University Bochum

  • Javier Carrasco

    • CIC-Energigune

  • Alexander Shapeev

    • Skolkovo Institute of Science and Technology

  • Natalio Mingo

    • CEA Grenoble

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

  ORAL

  March 16, 2021, 3:48 PM – March 16, 2021, 4:00 PM

  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

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• Prospects for High Carrier Mobility in the Cubic Germanates

  ORAL

  March 16, 2021, 4:00 PM – March 16, 2021, 4:12 PM

  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

  March 16, 2021, 4:12 PM – March 16, 2021, 4:24 PM

  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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• Accelerated search for novel ferroelectric materials

  ORAL

  March 16, 2021, 4:24 PM – March 16, 2021, 4:36 PM

  Presenters

  • Ramon Frey

    • ETH Zurich

  Authors

  • Ramon Frey

    • ETH Zurich

  • Aria Mansouri

    • ETH Zurich

  • Bastien Grosso

    • ETH Zurich

  • Nicola A. Spaldin

    • ETH Zurich
    • Department of Materials, ETH Zurich, Switzerland

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

  ORAL

  March 16, 2021, 4:36 PM – March 16, 2021, 4:48 PM

  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 SrVO₂H

  ORAL

  March 16, 2021, 4:48 PM – March 16, 2021, 5:00 PM

  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

  March 16, 2021, 5:00 PM – March 16, 2021, 5:12 PM

  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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• Insight into the energetics and properties of oxyfluorides through anion ordering

  ORAL

  March 16, 2021, 5:12 PM – March 16, 2021, 5:24 PM

  Presenters

  • Richard Saballos

    • Northwestern University

  Authors

  • Richard Saballos

    • 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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• The linear electro-optical effect in thin oxide films

  ORAL

  March 16, 2021, 5:24 PM – March 16, 2021, 5:36 PM

  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 →