Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles

Sebastian E. Reyes-Lillo, Karin M. Rabe, Jeffrey B. Neaton

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

We use first-principles density-functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-oriented SrTiO3. We find that [111] biaxial strain, achievable by coherent epitaxial growth along the [111] direction, induces structural distortions in SrTiO3 that are not present in either bulk or [001]-oriented SrTiO3. Under [111] biaxial strain, SrTiO3 displays ferroelectricity at tensile strain, and paraelectricity at compressive strain. We compute the phonon spectrum and macroscopic polarization of SrTiO3 as a function of [111] biaxial strain, and relate our results to the predictions of the free-energy phenomenological model of Pertsev, Tagantsev, and Setter [Phys. Rev. B 61, 825 (2000)PRBMDO0163-182910.1103/PhysRevB.61.R825; Phys. Rev. B 65, 219901 (2002)10.1103/PhysRevB.65.219901].

Idioma originalEnglish
Número de artículo030601
PublicaciónPhysical Review Materials
Volumen3
N.º3
DOI
EstadoPublished - 6 mar 2019

Huella dactilar

Ferroelectricity
ferroelectricity
free energy
density functional theory
polarization
predictions
Tensile strain
Epitaxial growth
Free energy
Ferroelectric materials
Density functional theory
Display devices
strontium titanium oxide
Polarization

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

Citar esto

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abstract = "We use first-principles density-functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-oriented SrTiO3. We find that [111] biaxial strain, achievable by coherent epitaxial growth along the [111] direction, induces structural distortions in SrTiO3 that are not present in either bulk or [001]-oriented SrTiO3. Under [111] biaxial strain, SrTiO3 displays ferroelectricity at tensile strain, and paraelectricity at compressive strain. We compute the phonon spectrum and macroscopic polarization of SrTiO3 as a function of [111] biaxial strain, and relate our results to the predictions of the free-energy phenomenological model of Pertsev, Tagantsev, and Setter [Phys. Rev. B 61, 825 (2000)PRBMDO0163-182910.1103/PhysRevB.61.R825; Phys. Rev. B 65, 219901 (2002)10.1103/PhysRevB.65.219901].",
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Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles. / Reyes-Lillo, Sebastian E.; Rabe, Karin M.; Neaton, Jeffrey B.

En: Physical Review Materials, Vol. 3, N.º 3, 030601, 06.03.2019.

Resultado de la investigación: Article

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AU - Neaton, Jeffrey B.

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