First Principles Design of Magnetic Oxides

Presentations

• Towards a comprehensive DFT theory of the anti-ferromagnetic and paramagnetic phases of the classic Mott insulators MnO, FeO, CoO, and NiO

  Invited

  March 6, 2018, 11:15 AM – March 6, 2018, 11:51 AM

  Presenters

  • Giancarlo Trimarchi

    • Northwestern University

  Authors

  • Giancarlo Trimarchi

    • Northwestern University

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• Orbital re-polarization transition in multiferroic Ca₃Ru₂O₇

  ORAL

  March 6, 2018, 11:51 AM – March 6, 2018, 12:03 PM

  Presenters

  • Zheting Jin

    • School of Zhiyuan, Shanghai Jiao Tong University

  Authors

  • Zheting Jin

    • School of Zhiyuan, Shanghai Jiao Tong University

  • Wei Ku

    • Tsung-Dao Lee Institute
    • Shanghai Jiao Tong Univ
    • Shanghai Jiao Tong University

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• Interplay between pressure, anion order, and octahedral tilts in perovskite oxyfluorides

  ORAL

  March 6, 2018, 12:03 PM – March 6, 2018, 12:15 PM

  Presenters

  • Richard Saballos

    • Material Science and Engineering , Northwestern Univ

  Authors

  • Richard Saballos

    • Material Science and Engineering , Northwestern Univ

  • James Rondinelli

    • Materials Science and Engineering, Northwestern University
    • Northwestern Univ
    • Materials Science and Engineering, Northwestern Univ
    • Northwestern University
    • Material Science and Engineering , Northwestern Univ
    • Department of Materials Science and Engineering, Northwestern University
    • Northwestern University, Evanston, USA

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• Accurate first-principles description of the antiferromagnetic state of La₂CuO₄

  ORAL

  March 6, 2018, 12:15 PM – March 6, 2018, 12:27 PM

  Presenters

  • Christopher Lane

    • Northeastern Univ
    • Physics Dept., Northeastern Univ
    • Northeastern University
    • Physics, Northeastern University

  Authors

  • Christopher Lane

    • Northeastern Univ
    • Physics Dept., Northeastern Univ
    • Northeastern University
    • Physics, Northeastern University

  • James Furness

    • Physics and Engineering Physics, Tulane University
    • Physics, Tulane University

  • Ioana Buda

    • Physics, Northeastern University

  • Yubo Zhang

    • Physics, Tulane University

  • Robert Markiewicz

    • Physics Dept., Northeastern Univ
    • Northeastern University
    • Physics, Northeastern University

  • Bernardo Barbiellini

    • Northeastern Univ
    • Lappeenranta University of Technology and Northeastern University
    • Physics, LUT/Northeastern University

  • Jianwei Sun

    • Tulane Univ
    • Physics and Engineering Physics, Tulane Univ
    • Physics and Engineering Physics, Tulane University
    • Physics, Tulane University
    • Department of Physics and Engineering Physics, Tulane University

  • Arun Bansil

    • Northeastern University
    • Department of Physics, Northeastern University
    • Northeastern Univ
    • Physics Department, Northeastern Univ
    • Physics Dept., Northeastern Univ
    • Physics, Northeastern University

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• Magnetically-driven orbital-selective insulator-to-metal transition in double perovskite oxides

  ORAL

  March 6, 2018, 12:27 PM – March 6, 2018, 12:39 PM

  Presenters

  • Hanghui Chen

    • New York Univ NYU

  Authors

  • Hanghui Chen

    • New York Univ NYU

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• Effects of "Stuffing'' on the Atomic and Electronic Structure of the Pyrochlore Yb₂Ti₂O₇

  ORAL

  March 6, 2018, 12:39 PM – March 6, 2018, 12:51 PM

  Presenters

  • Soham Ghosh

    • Florida State University, Tallahassee, FL, United States; University of California Davis

  Authors

  • Soham Ghosh

    • Florida State University, Tallahassee, FL, United States; University of California Davis

  • Efstratios Manousakis

    • Florida State Univ
    • Department of Physics and National High Magnetic Field Laboratory, Florida State Unversity
    • National High Magnetic Field Laboratory
    • Physics, Florida State Univ
    • Department of Physics and National High Magnetic Field Laboratory, Florida State University
    • University of Athens, Panepistimioupolis, Zografos, Athens, Greece; Florida State University, Tallahassee, FL, United States; National High Magnetic Field Laboratory

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• Ferroelectric Behavior of PZT-BCO-BFO Solid Solutions

  ORAL

  March 6, 2018, 12:51 PM – March 6, 2018, 1:03 PM

  Presenters

  • David Parker

    • Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Lab

  Authors

  • David Parker

    • Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Lab

  • Simuck Yuk

    • Materials Science and Technology Division, Oak Ridge National Laboratory

  • Valentino Cooper

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Materials Science & Technology Division, Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Lab
    • ORNL
    • Materials Science and Technology Division, Oak Ridge National Laboratory

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• Nonlinear Optical Susceptibility and Ferroic Domains in Polar Metals

  ORAL

  March 6, 2018, 1:03 PM – March 6, 2018, 1:15 PM

  Presenters

  • Haricharan Padmanabhan

    • Materials Science and Engineering, Penn State University

  Authors

  • Haricharan Padmanabhan

    • Materials Science and Engineering, Penn State University

  • Shiming Lei

    • Materials Science and Engineering, Penn State University

  • Zhiqiang Mao

    • Tulane University
    • Physics and Engineering physics department, Tulane Univ
    • Department of Physics and Engineering Physics, Tulane University
    • Tulane Univ
    • Department of Physics and Engineering Physics , Tulane University

  • Jak Chakhalian

    • University of Arkansas

  • Venkatraman Gopalan

    • Department of Materials Science and Engineering, Pennsylvania State Univ
    • Materials Science and Engineering, The Pennsylvania State University
    • Materials Science and Engineering, Pennsylvania State Univ
    • Materials Science and Engineering, Penn State University

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• Density-Functional Description of Bond Disproportionation in ABO₃ Compounds Into Different Local Environments for the Same B Chemical Element

  ORAL

  March 6, 2018, 1:15 PM – March 6, 2018, 1:27 PM

  Presenters

  • Gustavo Dalpian

    • University of Colorado

  Authors

  • Gustavo Dalpian

    • University of Colorado

  • Qihang Liu

    • Univ of Colorado - Boulder
    • University of Colorado

  • Alex Zunger

    • Univ of Colorado - Boulder
    • 2630 julliard st, Univ of Colorado - Boulder
    • Renewable and Sustainable Energy Institute, University of Colorado
    • University of Colorado
    • University of Colorado, Boulder

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• Upper Limits of Magnetization, Curie Temperature, and Magnetic Anisotropy of Permanent Magnet Materials

  ORAL

  March 6, 2018, 1:27 PM – March 6, 2018, 1:39 PM

  Presenters

  • Hisazumi Akai

    • ISSP, The University of Tokyo

  Authors

  • Hisazumi Akai

    • ISSP, The University of Tokyo

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• Theoretical approach to control tetragonal distortion in Heuslers for large magnetocrystalline anisotropy

  ORAL

  March 6, 2018, 1:39 PM – March 6, 2018, 1:51 PM

  Presenters

  • Yu-ichiro Matsushita

    • Department of Applied Physics, University of Tokyo
    • The University of Tokyo

  Authors

  • Yu-ichiro Matsushita

    • Department of Applied Physics, University of Tokyo
    • The University of Tokyo

  • Galia Madjarova

    • University of Sofia

  • John Dewhurst

    • Theory, Max Planck Institute of Microstructure Physics
    • Max-Planck Institute of Microstructure Physics
    • Max Planck Inst Microstructure
    • Max-Planck-Institute of Microstructure Physics

  • Sangeeta Sharma

    • Theory, Max Planck Institute of Microstructure Physics
    • Max-Planck Institute of Microstructure Physics
    • Max Planck Inst Microstructure
    • Max-Planck-Institute of Microstructure Physics

  • Eberhard K Gross

    • Max Planck Institute of Microstructure Physics
    • Theory, Max-Planck-Institute of Microstructure Physics
    • Theory, Max Planck Institute of Microstructure Physics
    • Max-Planck Institute of Microstructure Physics
    • Max Planck Inst Microstructure
    • Max-Planck-Institute of Microstructure Physics

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• Temperature dependent Ab initio study of magnetic materials

  ORAL

  March 6, 2018, 1:51 PM – March 6, 2018, 2:03 PM

  Presenters

  • Matthew Heine

    • Physics, Boston College

  Authors

  • Matthew Heine

    • Physics, Boston College

  • Olle Hellman

    • Department of Applied Physics and Materials Science, Caltech
    • Linkoping University
    • IFM, Linkoping University

  • David Broido

    • Physics, Boston College
    • Boston College

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• First-principles studies of the electronic and structural properties of vanadium dioxide and characterization of VO₂(011) surfaces

  ORAL

  March 6, 2018, 2:03 PM – March 6, 2018, 2:15 PM

  Presenters

  • Jakub Planer

    • Center for Computational Materials Science, Vienna University of Technology

  Authors

  • Jakub Planer

    • Center for Computational Materials Science, Vienna University of Technology

  • Josef Redinger

    • Center for Computational Materials Science, Vienna University of Technology

  • Florian Mittendorfer

    • Center for Computational Materials Science, Vienna University of Technology

  View abstract →