First Principles Study of (111)-Epitaxially Strained Multiferroic Perovskites

ORAL

Abstract

First principles calculations are used to explore the effect of (111) epitaxial strain in the spin-phonon and strain-polarization couplings of transition metal perovskite oxides. Using SrMnO3 as a prototypical model system, we find that (111)-strain drives the antiferromagnetic-paraelectric cubic phase of SrMnO3 to a previously unreported monoclinic multiferroic ferroelectric-ferromagnetic phase that is not present in either bulk or (001)-strained form. Under tensile (111)-strain, ferromagnetism stabilizes ferroelectricity at smaller strain values than the 001 case, and displays an out of plane polarization component Ps ~ 10 μC/cm2. We further estimate magnetic ordering temperatures and compute lowest phonon frequencies as a function of (111)-strain.

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Presenters

  • Sebastian Reyes-Lillo

    • Departamento de Ciencias Físicas, Universidad Nacional Andre Bello
    • Departamento de Ciencias Fisicas, Universidad Andres Bello
    • Departamento de Ciencias Fisicas UNAB; Molecular Foundry LBNL

Authors

  • Sebastian Reyes-Lillo

    • Departamento de Ciencias Físicas, Universidad Nacional Andre Bello
    • Departamento de Ciencias Fisicas, Universidad Andres Bello
    • Departamento de Ciencias Fisicas UNAB; Molecular Foundry LBNL

  • Karin Rabe

    • Department of Physics and Astronomy, Rutgers University
    • Physics and Astronomy, Rutgers University
    • Physics, Rutgers Univ
    • Rutgers Univ

  • Jeffrey Neaton

    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley; Kavli Energy Nanosciences Institute at Berkeley
    • Physics, University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Department of Physics, University of California
    • Univ of California - Berkeley
    • Lawrence Berkeley Natl Lab
    • Materials Science Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Lab
    • Physics, University of California, Berkeley
    • Department of Physics UCB; Molecular Foundry LBNL; Kavli ENSI
    • Lawrence Berkeley National Laboratory
    • Department of Physics, Univ of California - Berkeley
    • Lawrence Berkeley National Lab and University of California - Berkeley