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Antiferroelectricity in thin-film ZrO2 from first principles

Sebastian E. Reyes-Lillo, Kevin F. Garrity, and Karin M. Rabe
Phys. Rev. B 90, 140103(R) – Published 13 October 2014
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Abstract

Density-functional calculations are performed to investigate the experimentally reported field-induced phase transition in thin-film ZrO2 [J. Müller et al., Nano Lett. 12, 4318 (2012)]. We find a small energy difference of 1 meV/f.u. between the nonpolar tetragonal and polar orthorhombic structures, characteristic of antiferroelectricity. The requisite first-order transition between the two phases, which atypically for antiferroelectrics have a group-subgroup relation, results from coupling to other zone-boundary modes, as we show with a Landau-Devonshire model. Tetragonal ZrO2 is thus established as a lead-free antiferroelectric with excellent dielectric properties and compatibility with silicon. In addition, we demonstrate that a ferroelectric phase of ZrO2 can be stabilized through epitaxial strain, and suggest an alternative stabilization mechanism through continuous substitution of Zr by Hf.

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  • Received 25 March 2014
  • Revised 16 September 2014

DOI:https://doi.org/10.1103/PhysRevB.90.140103

©2014 American Physical Society

Authors & Affiliations

Sebastian E. Reyes-Lillo, Kevin F. Garrity, and Karin M. Rabe

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

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Issue

Vol. 90, Iss. 14 — 1 October 2014

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