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Title: Ferroelectricity in [111]-oriented epitaxially strained SrTiO 3 from first principles

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 SrTiO 3. We find that [111] biaxial strain, achievable by coherent epitaxial growth along the [111] direction, induces structural distortions in SrTiO 3 that are not present in either bulk or [001]-oriented SrTiO 3. Under [111] biaxial strain, SrTiO 3 displays ferroelectricity at tensile strain, and paraelectricity at compressive strain. We compute the phonon spectrum and macroscopic polarization of SrTiO 3 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

Authors:
 [1];  [2];  [3]
  1. 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
  2. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  3. 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)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1530593
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 3; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Reyes-Lillo, Sebastian E., Rabe, Karin M., and Neaton, Jeffrey B. Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.030601.
Reyes-Lillo, Sebastian E., Rabe, Karin M., & Neaton, Jeffrey B. Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles. United States. doi:10.1103/PhysRevMaterials.3.030601.
Reyes-Lillo, Sebastian E., Rabe, Karin M., and Neaton, Jeffrey B. Fri . "Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles". United States. doi:10.1103/PhysRevMaterials.3.030601.
@article{osti_1530593,
title = {Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles},
author = {Reyes-Lillo, Sebastian E. and Rabe, Karin M. and Neaton, Jeffrey B.},
abstractNote = {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},
doi = {10.1103/PhysRevMaterials.3.030601},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 3,
volume = 3,
place = {United States},
year = {2019},
month = {3}
}