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

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1546178
Grant/Contract Number:  
AC02-05CH11231; KC23MP
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 3; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
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 SrTiO 3 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 SrTiO 3 from first principles. United States. doi:10.1103/PhysRevMaterials.3.030601.
Reyes-Lillo, Sebastian E., Rabe, Karin M., and Neaton, Jeffrey B. Wed . "Ferroelectricity in [111]-oriented epitaxially strained SrTiO 3 from first principles". United States. doi:10.1103/PhysRevMaterials.3.030601.
@article{osti_1546178,
title = {Ferroelectricity in [111]-oriented epitaxially strained SrTiO 3 from first principles},
author = {Reyes-Lillo, Sebastian E. and Rabe, Karin M. and Neaton, Jeffrey B.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.3.030601},
journal = {Physical Review Materials},
number = 3,
volume = 3,
place = {United States},
year = {2019},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevMaterials.3.030601

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Cited by: 1 work
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Works referenced in this record:

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

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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


Phase transitions and strain-induced ferroelectricity in SrTiO 3 epitaxial thin films
journal, January 2000


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

  • Li, Jiefang; Wang, Junling; Wuttig, M.
  • Applied Physics Letters, Vol. 84, Issue 25
  • DOI: 10.1063/1.1764944

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

  • Lin, Chien-Hung; Huang, Chih-Meng; Guo, G. Y.
  • Journal of Applied Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.2358305

Competing Structural Instabilities in Cubic Perovskites
journal, March 1995


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

  • Xiao, Di; Zhu, Wenguang; Ran, Ying
  • Nature Communications, Vol. 2, Issue 1
  • DOI: 10.1038/ncomms1602

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

  • Herranz, G.; Sánchez, F.; Dix, N.
  • Scientific Reports, Vol. 2, Issue 1
  • DOI: 10.1038/srep00758

Room-temperature ferroelectricity in strained SrTiO3
journal, August 2004

  • Haeni, J. H.; Irvin, P.; Chang, W.
  • Nature, Vol. 430, Issue 7001, p. 758-761
  • DOI: 10.1038/nature02773

Stress-induced ferroelectricity and soft phonon modes in SrTi O 3
journal, January 1976


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

  • Hashimoto, Takatoshi; Nishimatsu, Takeshi; Mizuseki, Hiroshi
  • Japanese Journal of Applied Physics, Vol. 44, Issue 9B
  • DOI: 10.1143/JJAP.44.7134

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

  • Raeliarijaona, Aldo; Fu, Huaxiang
  • Journal of Applied Physics, Vol. 115, Issue 5
  • DOI: 10.1063/1.4864218

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

  • Hallsteinsen, I.; Boschker, J. E.; Nord, M.
  • Journal of Applied Physics, Vol. 113, Issue 18
  • DOI: 10.1063/1.4804312

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

  • Ghosez, Ph.
  • Fundamental physics of ferroelectrics 2000, AIP Conference Proceedings
  • DOI: 10.1063/1.1324445

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

  • Kozuka, Y.; Kim, M.; Bell, C.
  • Nature, Vol. 462, Issue 7272, p. 487-490
  • DOI: 10.1038/nature08566

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

  • Gibert, Marta; Zubko, Pavlo; Scherwitzl, Raoul
  • Nature Materials, Vol. 11, Issue 3
  • DOI: 10.1038/nmat3224

Physics of thin-film ferroelectric oxides
journal, October 2005


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


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


Strain-induced ferroelectricity in orthorhombic CaTiO 3 from first principles
journal, June 2009


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

  • Wrighton, Mark S.; Ellis, Arthur B.; Wolczanski, Peter T.
  • Journal of the American Chemical Society, Vol. 98, Issue 10
  • DOI: 10.1021/ja00426a017

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