Persistence of Acentricity in Doped Ferroelectrics through Changes in Chemical Bonding

ORAL

Abstract

Although broken inversion symmetry is traditionally thought to be stabilized primarily by long-range interactions, numerous noncentrosymmetric semiconductors (NCSs) have been shown to retain their broken inversion symmetry at dopant concentrations more than sufficient to screen long-range interactions [1]. Despite the identification of short-range interactions as a key component in stabilizing acentricity, the precise mechanism behind this phenomenon remains unclear. We use density functional theory to investigate the effect of doping on the prototypical ferroelectric BaTiO3, focusing on changes in local chemical bonding as a potential explanation for the short-range interactions stabilizing the distortion.
[1] Zhao et al., Phys. Rev. B, 97(5), 054107 (2018)

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Presenters

  • Daniel Hickox-Young

    Northwestern University

Authors

  • Daniel Hickox-Young

    Northwestern University

  • Danilo Puggioni

    Northwestern University, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

  • James M Rondinelli

    Northwestern University, Northwestern university, Department of Materials Science and Engineering, Northwestern Univ, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University