A high-throughput search of antiferroelectric perovskites.

ORAL

Abstract

Despite the perovskite family of compounds showing a plethora of polymorphs with rich ferroic behaviors, the quest for an antiferroelectric perovskite oxide with a simple displacive behavior remains fruitless (but for maybe PbZrO3). By means of first principles calculations, we carry out a high-throughput study of non-magnetic perovskites (ABO3), comparing their leading instabilities in their vibrational spectra and their known experimental polymorphs. Most remarkably, this search has allowed us to identify a family of perovskite-derivative compounds that display a rich variety of polar and non-polar polymorphs and seem promising candidates for antiferroelectric behavior.

*We acknowledge finantial support from the Luxembourg National Research Fund through grant No. INTER/ANR/16/11562984/EXPAND/Kreisel.

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Presenters

  • Hugo Aramberri

    • Luxembourg Inst of Science and Technology
    • Physics and Astronomy, California State University, Northridge
    • Department of Physics and Astronomy, California State University, Northridge

Authors

  • Hugo Aramberri

    • Luxembourg Inst of Science and Technology
    • Physics and Astronomy, California State University, Northridge
    • Department of Physics and Astronomy, California State University, Northridge

  • Jorge Iniguez

    • Materials Research and Technology Department, Luxembourg Institute of Science and Technology (LIST), 5 avenue des Hauts-Fourneaux, L-4362 Esch/Alzette, Luxemburg
    • Luxembourg Inst of Science and Technology; University of Luxembourg