Antiferroelectricity in thin-film ZrO2 from first principles

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

Research output: Contribution to journalArticlepeer-review

122 Citations (Scopus)


Density-functional calculations are performed to investigate the experimentally reported field-induced phase transition in thin-film ZrO2 [J. Müller, Nano Lett. 12, 4318 (2012)NALEFD1530-698410.1021/nl302049k]. 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.

Original languageEnglish
Article number140103
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number14
Publication statusPublished - 13 Oct 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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