High-throughput first-principles search for new ferroelectrics

Kevin F. Garrity
Phys. Rev. B 97, 024115 – Published 31 January 2018
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Abstract

We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start with nonpolar materials and look for unrecognized energy-lowering polar distortions. In the second strategy, we consider polar materials and look for related higher symmetry structures. In both cases, if we find new structures with the correct symmetries that are also close in energy to experimentally known structures, then the material is likely to be switchable in an external electric field, making it a candidate ferroelectric. We find 16 candidate materials, with a variety of properties that are rare in typical ferroelectrics, including large polarization, hyperferroelectricity, antiferroelectricity, and multiferroism.

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  • Received 26 October 2016
  • Revised 4 October 2017

DOI:https://doi.org/10.1103/PhysRevB.97.024115

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Kevin F. Garrity*

  • Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA

  • *kevin.garrity@nist.gov

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Issue

Vol. 97, Iss. 2 — 1 January 2018

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