Antiferroelectricity in thin-film <math> <msub> <mrow> <mi mathvariant="normal">ZrO</mi> </mrow> <mn>2</mn> </msub> </math> from first principles

  • Reyes-Lillo S
  • Garrity K
  • Rabe K
  • 7

    Readers

    Mendeley users who have this article in their library.
  • N/A

    Citations

    Citations of this article.

Abstract

Density functional calculations are performed to investigate the experimentally-reported field-induced phase transition in thin-film ZrO2 (J. Muller et al., Nano. Lett. 12, 4318). 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 previously unrecognized 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.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • Sebastian E. Reyes-Lillo

  • Kevin F Garrity

  • Karin M Rabe

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free