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, 2:15 PM – March 6, 2018, 2:51 PM

  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, 2:51 PM – March 6, 2018, 3:03 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, 3:03 PM – March 6, 2018, 3:15 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, 3:15 PM – March 6, 2018, 3:27 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, 3:27 PM – March 6, 2018, 3:39 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, 3:39 PM – March 6, 2018, 3:51 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, 3:51 PM – March 6, 2018, 4:03 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, 4:03 PM – March 6, 2018, 4:15 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, 4:15 PM – March 6, 2018, 4:27 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, 4:27 PM – March 6, 2018, 4:39 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, 4:39 PM – March 6, 2018, 4:51 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, 4:51 PM – March 6, 2018, 5:03 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, 5:03 PM – March 6, 2018, 5:15 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 →