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