A high throughput workflow for magnetic ferroelectrics from first-principles

ORAL

Abstract

Multiferroics, which combine ferroelectricity and magnetism, are of great interest for a variety of electronics applications. Although discovery of new multiferroics based on chemically manipulating known structural motifs has yielded new candidates, there are still relatively few known multiferroics with highly tunable electric and magnetic orders at room temperature. Using symmetry constraints based on Landau theory of phase transitions, and on the identification of both a polar and nonpolar reference structure, and first-principles density functional theory calculations using the Materials Project database, we develop a high throughput workflow to predict the ground state magnetic ordering and spontaneous polarization of new multiferroic candidate materials. Comparison to known multiferroics will be discussed, and we will classify the most promising candidate materials to aid future synthesis efforts. This work is supported by the Department of Energy through the Materials Project FWP at Berkeley Lab. Computational resources provided by NERSC.

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Presenters

  • Stephanie Mack

    • University of California, Berkeley

Authors

  • Stephanie Mack

    • University of California, Berkeley

  • Tess E Smidt

    • Lawrence Berkeley National Laboratory
    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Sinéad Griffin

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory, USA

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, UC Berkeley
    • Kavli Energy Nanoscience Institute at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley
    • University of California, Berkeley
    • Lawrence Berkeley National Lab