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
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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.

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  • Sebastian E. Reyes-Lillo

  • Kevin F Garrity

  • Karin M Rabe

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