First-principles prediction of clamping-enhanced electromechanical responses in known and novel antiferroelectrics

ORAL

Abstract

Substrate clamping is known to suppress electromechanical responses in thin-film ferroelectrics, which poses a significant challenge for the miniaturization of piezoelectric devices. However, recent experimental and theoretical work has shown that substrate clamping can unexpectedly enhance out-of-plane strains in the thin-film antiferroelectrics PbZrO3 and PbHfO3. Here we use density functional theory calculations to demonstrate that this enhancement is achievable in a wide variety of antiferroelectrics (perovskite-structured and otherwise) with the appropriate epitaxial orientation. From a selection of antiferroelectric candidates obtained from a high-throughput screening of the Materials Project database, we identify several materials with promising electromechanical responses.

*We acknowledge support from the U.S. Department of Energy Office of Science under contract no. DE-AC02-05CH11231 (Materials Project program KC23MP). This research utilized computational resources from the National Energy Research Scientific Computing Center, a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory.

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Presenters

  • Ella Banyas

    • Dept. of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory

Authors

  • Ella Banyas

    • Dept. of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Sebastian E Reyes-Lillo

    • Dept. of Physics and Astronomy, Andres Bello University
    • Andres Bello University

  • Francesco Ricci

    • Materials Sciences Division, LBNL

  • Jeffrey B Neaton

    • Dept. of Physics, UC Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoScience Institute, UC Berkeley
    • Lawrence Berkeley National Laboratory and UC-Berkeley
    • Lawrence Berkeley National Laboratory