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

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

doi:10.1103/PhysRevMaterials.3.030601

Ferroelectricity in [111]-oriented epitaxially strained ${SrTiO}_{3}$ from first principles

Journal Article · Wed Mar 06 00:00:00 EST 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.3.030601· OSTI ID:1530593

Reyes-Lillo, Sebastian E. ^[1]; Rabe, Karin M. ^[2]; Neaton, Jeffrey B. ^[3]

Univ. Andres Bello, Santiago (Chile). Dept. de Ciencias Fisicas; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics
Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States)

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. In this work 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

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC) and The Molecular Foundry (TMF)

Sponsoring Organization:: Fondo Nacional de Desarrollo Científico y Tecnológico (FONDECYT); US Department of the Navy, Office of Naval Research (ONR); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1530593

Alternate ID(s):: OSTI ID: 1546178

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 3 Vol. 3; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited By (1)

Systematic trends in YAlO ₃ , SrTiO ₃ , BaTiO ₃ , BaZrO ₃ (001) and (111) surface ab initio calculations Eglitis, Roberts; Purans, J.; Popov, A. I. International Journal of Modern Physics B, Vol. 33, Issue 32 https://doi.org/10.1142/s0217979219503909	journal	December 2019

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