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

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

Research output: Contribution to journalArticle

1 Citation (Scopus)

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].

Original languageEnglish
Article number030601
JournalPhysical Review Materials
Volume3
Issue number3
DOIs
Publication statusPublished - 6 Mar 2019

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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)

Cite this

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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.

In: Physical Review Materials, Vol. 3, No. 3, 030601, 06.03.2019.

Research output: Contribution to journalArticle

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AU - Neaton, Jeffrey B.

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