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

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 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

Authors:

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)

Publication Date:: Wed Mar 06 00:00:00 EST 2019

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

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

OSTI Identifier:: 1530593

Alternate Identifier(s):: OSTI ID: 1546178

Grant/Contract Number:: AC02-05CH11231; 11180590; KC23MP

Resource Type:: Accepted Manuscript

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

Subject:: 36 MATERIALS SCIENCE

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.

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                    Reyes-Lillo, Sebastian E., Rabe, Karin M., & Neaton, Jeffrey B. Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles.  United States.  https://doi.org/10.1103/PhysRevMaterials.3.030601

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                    Reyes-Lillo, Sebastian E., Rabe, Karin M., and Neaton, Jeffrey B. Wed .  
"Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles".  United States.  https://doi.org/10.1103/PhysRevMaterials.3.030601.  https://www.osti.gov/servlets/purl/1530593.

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@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. 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},

  doi          = {10.1103/PhysRevMaterials.3.030601},

  journal      = {Physical Review Materials},

  number       = 3,

  volume       = 3,

  place        = {United States},

  year         = {Wed Mar 06 00:00:00 EST 2019},

  month        = {Wed Mar 06 00:00:00 EST 2019}

}

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journal, December 2019

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

Abstract

Citation Formats

Band structure diagram paths based on crystallography journal, February 2017

Anomalous zero-point motion in SrTiO 3 : Results from γ-ray diffraction journal, August 1999

Generalized Gradient Approximation Made Simple journal, October 1996

Goldstone-like phonon modes in a (111)-strained perovskite journal, January 2018

Effect of quantum fluctuations on structural phase transitions in SrTiO 3 and BaTiO 3 journal, March 1996

Topological magnetic phase in LaMnO 3 (111) bilayer journal, November 2015

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Lattice dynamics of BaTiO 3 , PbTiO 3 , and PbZrO 3 : A comparative first-principles study journal, July 1999

Interfacial properties of LaMnO 3 / LaNiO 3 superlattices grown along (001) and (111) orientations journal, July 2015

Tunability of the dielectric response of epitaxially strained SrTi O 3 from first principles journal, January 2005

Lattice-Dynamical Study of the 110°K Phase Transition in SrTi O 3 journal, January 1969

First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO 3 journal, December 2000

Concurrent magnetic and structural reconstructions at the interface of (111)-oriented L a 0.7 S r 0.3 Mn O 3 / LaFe O 3 journal, November 2016

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Dramatically enhanced polarization in (001), (101), and (111) BiFeO3 thin films due to epitiaxial-induced transitions journal, June 2004

Evidence for competing orderings in strontium titanate from hyper-Raman scattering spectroscopy journal, June 2000

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Systematic ab initio study of the phase diagram of epitaxially strained SrTiO3 journal, October 2006

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Theory of polarization of crystalline solids journal, January 1993

Interface engineering of quantum Hall effects in digital transition metal oxide heterostructures journal, September 2011

Superconductivity in Semiconducting SrTi O 3 journal, April 1964

First-principles calculations of atomic and electronic structure of SrTiO 3 (001) and (011) surfaces journal, May 2008

Strain-induced diffuse dielectric anomaly and critical point in perovskite ferroelectric thin films journal, December 2001

High mobility conduction at (110) and (111) LaAlO3/SrTiO3 interfaces journal, October 2012

Room-temperature ferroelectricity in strained SrTiO3 journal, August 2004

Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin Films journal, March 1998

ab initio Study of Strain-Induced Ferroelectricity in SrTiO 3 journal, September 2005

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Various evidences for the unusual polarization behaviors in epitaxially strained (111) BaTiO 3 journal, February 2014

Surface stability of epitaxial La 0.7 Sr 0.3 MnO 3 thin films on (111)-oriented SrTiO 3 journal, May 2013

First-principles study of lattice instabilities in Ba[sub x]Sr[sub 1−x]TiO[sub 3] conference, January 2000

Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control journal, April 2018

Polar metals by geometric design journal, April 2016

Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations journal, May 2017

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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Massive Symmetry Breaking in LaAlO 3 / SrTiO 3 ( 111 ) Quantum Wells: A Three-Orbital Strongly Correlated Generalization of Graphene journal, September 2013

Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO 3 and PbTiO 3 journal, September 2008

Strontium titanate photoelectrodes. Efficient photoassisted electrolysis of water at zero applied potential journal, May 1976

First-principles study of epitaxial strain in perovskites journal, October 2005

Systematic trends in YAlO 3 , SrTiO 3 , BaTiO 3 , BaZrO 3 (001) and (111) surface ab initio calculations journal, December 2019

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

Band structure diagram paths based on crystallography
journal, February 2017

Anomalous zero-point motion in ${SrTiO}_{3} :$ Results from γ-ray diffraction
journal, August 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

Goldstone-like phonon modes in a (111)-strained perovskite
journal, January 2018

Effect of quantum fluctuations on structural phase transitions in ${SrTiO}_{3}$ and ${BaTiO}_{3}$
journal, March 1996

Topological magnetic phase in ${LaMnO}_{3}$ (111) bilayer
journal, November 2015

Erratum: Phase transitions and strain-induced ferroelectricity in ${SrTiO}_{3}$ epitaxial thin films [Phys. Rev. B 61 , R825 (2000)]
journal, May 2002

First-principle study of strain-driven phase transition in incipient ferroelectric SrTiO3
journal, November 2011

Lattice dynamics of ${BaTiO}_{3},$ ${PbTiO}_{3}$ , and ${PbZrO}_{3}$ : A comparative first-principles study
journal, July 1999

Interfacial properties of ${LaMnO}_{3} / {LaNiO}_{3}$ superlattices grown along (001) and (111) orientations
journal, July 2015

Tunability of the dielectric response of epitaxially strained $SrTi O_{3}$ from first principles
journal, January 2005

Lattice-Dynamical Study of the 110°K Phase Transition in SrTi $O_{3}$
journal, January 1969

First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal ${SrTiO}_{3}$
journal, December 2000

Concurrent magnetic and structural reconstructions at the interface of (111)-oriented $L a_{0.7} S r_{0.3} Mn O_{3} / LaFe O_{3}$
journal, November 2016

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Dramatically enhanced polarization in (001), (101), and (111) BiFeO3 thin films due to epitiaxial-induced transitions
journal, June 2004

Evidence for competing orderings in strontium titanate from hyper-Raman scattering spectroscopy
journal, June 2000

Interface Control of Emergent Ferroic Order in Ruddlesden-Popper ${Sr}_{n + 1} {Ti}_{n} O_{3 n + 1}$
journal, December 2011

Systematic ab initio study of the phase diagram of epitaxially strained SrTiO3
journal, October 2006

Competing Structural Instabilities in Cubic Perovskites
journal, March 1995

Comparative First-Principles Calculations of SrTiO ₃ , BaTiO ₃ , PbTiO ₃ and CaTiO ₃ (001), (011) and (111) Surfaces
journal, July 2015

Comparative ab initio calculations of SrTiO ₃ and CaTiO ₃ polar (111) surfaces
journal, July 2012

Theory of polarization of crystalline solids
journal, January 1993

Interface engineering of quantum Hall effects in digital transition metal oxide heterostructures
journal, September 2011

Superconductivity in Semiconducting SrTi $O_{3}$
journal, April 1964

First-principles calculations of atomic and electronic structure of ${SrTiO}_{3}$ (001) and (011) surfaces
journal, May 2008

Strain-induced diffuse dielectric anomaly and critical point in perovskite ferroelectric thin films
journal, December 2001

High mobility conduction at (110) and (111) LaAlO3/SrTiO3 interfaces
journal, October 2012

Room-temperature ferroelectricity in strained SrTiO₃
journal, August 2004

Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin Films
journal, March 1998

ab initio Study of Strain-Induced Ferroelectricity in SrTiO ₃
journal, September 2005

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Various evidences for the unusual polarization behaviors in epitaxially strained (111) BaTiO ₃
journal, February 2014

Surface stability of epitaxial La _0.7 Sr _0.3 MnO ₃ thin films on (111)-oriented SrTiO ₃
journal, May 2013

First-principles study of lattice instabilities in Ba[sub x]Sr[sub 1−x]TiO[sub 3]
conference, January 2000

Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control
journal, April 2018

Polar metals by geometric design
journal, April 2016

Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations
journal, May 2017

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

First principles phonon calculations in materials science
journal, November 2015

First-principles study of the effect of (111) strain on octahedral rotations and structural phases of $LaAl O_{3}$
journal, February 2017

Two-dimensional normal-state quantum oscillations in a superconducting heterostructure
journal, November 2009

Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of ${SrTiO}_{3}$
journal, September 2011

First-principles study of the mobility of ${SrTiO}_{3}$
journal, December 2014

Exchange bias in LaNiO3–LaMnO3 superlattices
journal, January 2012

Physics of thin-film ferroelectric oxides
journal, October 2005

Structural Phase Transitions in Perovskite-Type Crystals
journal, October 1968

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

SrTi $O_{3}$ : An intrinsic quantum paraelectric below 4 K
journal, April 1979

Massive Symmetry Breaking in ${LaAlO}_{3} / {SrTiO}_{3} (111)$ Quantum Wells: A Three-Orbital Strongly Correlated Generalization of Graphene
journal, September 2013

Computational study of (111) epitaxially strained ferroelectric perovskites ${BaTiO}_{3}$ and ${PbTiO}_{3}$
journal, September 2008

Strontium titanate photoelectrodes. Efficient photoassisted electrolysis of water at zero applied potential
journal, May 1976

First-principles study of epitaxial strain in perovskites
journal, October 2005

Systematic trends in YAlO ₃ , SrTiO ₃ , BaTiO ₃ , BaZrO ₃ (001) and (111) surface ab initio calculations
journal, December 2019