Antiferroelectricity in thin-film ZrO2 from first principles

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

Resultado de la investigación: Article

59 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Número de artículo140103
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen90
N.º14
DOI
EstadoPublished - 13 oct 2014

Huella dactilar

Antiferroelectricity
antiferroelectricity
Silicon
Dielectric properties
Ferroelectric materials
Density functional theory
Substitution reactions
Stabilization
Lead
Phase transitions
Thin films
thin films
subgroups
compatibility
dielectric properties
stabilization
substitutes
silicon
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

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Antiferroelectricity in thin-film ZrO2 from first principles. / Reyes-Lillo, Sebastian E.; Garrity, Kevin F.; Rabe, Karin M.

En: Physical Review B - Condensed Matter and Materials Physics, Vol. 90, N.º 14, 140103, 13.10.2014.

Resultado de la investigación: Article

TY - JOUR

T1 - Antiferroelectricity in thin-film ZrO2 from first principles

AU - Reyes-Lillo, Sebastian E.

AU - Garrity, Kevin F.

AU - Rabe, Karin M.

PY - 2014/10/13

Y1 - 2014/10/13

N2 - 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.

AB - 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.

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