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Title: Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3

Abstract

Charge-order–driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems exhibiting this behavior have been experimentally realized thus far, motivating the need for new materials. In this work, we use density-functional theory to study the effect of artificial structuring on mixed-valence solid-solution La1/3Sr2/3FeO3 (LSFO), a system well studied experimentally. Our calculations show that A-site cation (111)-layered LSFO exhibits a ferroelectric charge-ordered phase in which inversion symmetry is broken by changing the registry of the charge order with respect to the superlattice layering. The phase is energetically degenerate with a ground-state centrosymmetric phase, and the computed switching polarization is 39 μC/cm2, a significant value arising from electron transfer between FeO6 octahedra. Overall, our calculations reveal that artificial structuring of LSFO and other mixed valence oxides with robust charge ordering in the solid solution phase can lead to charge-order–induced ferroelectricity.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES), Materials Sciences & Engineering Division; Institute for Basic Science in Korea; US Office of Naval Research (ONR)
OSTI Identifier:
1574027
Alternate Identifier(s):
OSTI ID: 1676370
Grant/Contract Number:  
AC02-05-CH11231; AC02-05CH11231; N00014-17-1-2770; BS-R009-D1
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 116 Journal Issue: 48; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ferroelectricity; density-functional theory; perovskite-oxide superlattices; charge ordering

Citation Formats

Park, Se Young, Rabe, Karin M., and Neaton, Jeffrey B. Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3. United States: N. p., 2019. Web. doi:10.1073/pnas.1906513116.
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Park, Se Young, Rabe, Karin M., & Neaton, Jeffrey B. Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3. United States. doi:10.1073/pnas.1906513116.
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Park, Se Young, Rabe, Karin M., and Neaton, Jeffrey B. Mon . "Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3". United States. doi:10.1073/pnas.1906513116.
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@article{osti_1574027,
title = {Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3},
author = {Park, Se Young and Rabe, Karin M. and Neaton, Jeffrey B.},
abstractNote = {Charge-order–driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems exhibiting this behavior have been experimentally realized thus far, motivating the need for new materials. In this work, we use density-functional theory to study the effect of artificial structuring on mixed-valence solid-solution La1/3Sr2/3FeO3 (LSFO), a system well studied experimentally. Our calculations show that A-site cation (111)-layered LSFO exhibits a ferroelectric charge-ordered phase in which inversion symmetry is broken by changing the registry of the charge order with respect to the superlattice layering. The phase is energetically degenerate with a ground-state centrosymmetric phase, and the computed switching polarization is 39 μC/cm2, a significant value arising from electron transfer between FeO6 octahedra. Overall, our calculations reveal that artificial structuring of LSFO and other mixed valence oxides with robust charge ordering in the solid solution phase can lead to charge-order–induced ferroelectricity.},
doi = {10.1073/pnas.1906513116},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 48,
volume = 116,
place = {United States},
year = {2019},
month = {11}
}
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DOI: 10.1073/pnas.1906513116
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Works referenced in this record:

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

Bond- versus site-centred ordering and possible ferroelectricity in manganites
journal, November 2004

  • Efremov, Dmitry V.; van den Brink, Jeroen; Khomskii, Daniel I.
  • Nature Materials, Vol. 3, Issue 12
  • DOI: 10.1038/nmat1236

Ab initio study of the migration of small polarons in olivine Li x FePO 4 and their association with lithium ions and vacancies
journal, March 2006

Change of electronic properties on the doping-induced insulator-metal transition in La 1 − x Sr x VO 3
journal, July 1995

Charge disproportionation and ordering in La 1/3 Sr 2/3 FeO 3- 
journal, July 2003

Projector augmented-wave method
journal, December 1994

Electronic ferroelectricity induced by charge and orbital orderings
journal, February 2014

Band gaps and electronic structure of transition-metal compounds
journal, July 1985

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

  • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
  • Computer Physics Communications, Vol. 185, Issue 8
  • DOI: 10.1016/j.cpc.2014.05.003

Temperature-Dependent Soft X-ray Photoemission and Absorption Studies of Charge Disproportionation in La 1- x Sr x FeO 3
journal, May 2006

  • Wadati, Hiroki; Chikamatsu, Akira; Hashimoto, Ryuji
  • Journal of the Physical Society of Japan, Vol. 75, Issue 5
  • DOI: 10.1143/JPSJ.75.054704

Charge Ordered States in La 1 − x Sr x FeO 3
journal, July 1997

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

Electronic Ferroelectricity and Frustration
journal, January 2010

From charge- to orbital-ordered metal-insulator transition in alkaline-earth ferrites
journal, August 2018

Density functional theory based calculation of small-polaron mobility in hematite
journal, June 2014

Antiferromagnetism. Theory of Superexchange Interaction
journal, July 1950

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Colloquium : Emergent properties in plane view: Strong correlations at oxide interfaces
journal, October 2014

  • Chakhalian, Jak; Freeland, John W.; Millis, Andrew J.
  • Reviews of Modern Physics, Vol. 86, Issue 4
  • DOI: 10.1103/RevModPhys.86.1189

Origin of ferroelectricity in perovskite oxides
journal, July 1992

Superexchange interaction and symmetry properties of electron orbitals
journal, July 1959

Coupling and electrical control of structural, orbital and magnetic orders in perovskites
journal, October 2015

  • Varignon, Julien; Bristowe, Nicholas C.; Bousquet, Eric
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep15364

Theory of polarization of crystalline solids
journal, January 1993

Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling
journal, March 2011

Electronic Ferroelectricity in a Molecular Crystal with Large Polarization Directing Antiparallel to Ionic Displacement
journal, June 2012

Density functional study of the insulating ground states in Ca Fe O 3 and La 1 ∕ 3 Sr 2 ∕ 3 Fe O 3 compounds
journal, July 2005

Unconventional slowing down of electronic recovery in photoexcited charge-ordered La1/3Sr2/3FeO3
journal, May 2018

Ferroelectricity from iron valence ordering in the charge-frustrated system LuFe2O4
journal, August 2005

  • Ikeda, Naoshi; Ohsumi, Hiroyuki; Ohwada, Kenji
  • Nature, Vol. 436, Issue 7054
  • DOI: 10.1038/nature04039

Stabilization of Charge Ordering in La 1 / 3 Sr 2 / 3 FeO 3 − δ by Magnetic Exchange
journal, March 2007

Design of noncentrosymmetric perovskites from centric and acentric basic building units
journal, January 2016

  • Young, Joshua; Lalkiya, Parth; Rondinelli, James M.
  • Journal of Materials Chemistry C, Vol. 4, Issue 18
  • DOI: 10.1039/C5TC04239A

Photoemission and Hartree-Fock studies of oxygen-hole ordering in charge-disproportionated La 1 − x Sr x FeO 3
journal, August 1999

Charge-Order-Induced Ferroelectricity in LaVO 3 / Sr VO 3 Superlattices
journal, February 2017

The structural consequences of charge disproportionation in mixed-valence iron oxides. I. The crystal structure of Sr2LaFe3O8.94 at room temperature and 50 K
journal, February 1990

Improper ferroelectricity in perovskite oxide artificial superlattices
journal, April 2008

  • Bousquet, Eric; Dawber, Matthew; Stucki, Nicolas
  • Nature, Vol. 452, Issue 7188
  • DOI: 10.1038/nature06817

Metal-insulator transitions
journal, October 1998

  • Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
  • Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
  • DOI: 10.1103/RevModPhys.70.1039

Charge disproportionation in CaFeO3 studied with the Mössbauer effect
journal, September 1977

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

Local-density functional and on-site correlations: The electronic structure of La 2 CuO 4 and LaCuO 3
journal, May 1994

Interface Physics in Complex Oxide Heterostructures
journal, March 2011

Polar octahedral rotations: A path to new multifunctional materials
journal, November 2012

  • Benedek, Nicole A.; Mulder, Andrew T.; Fennie, Craig J.
  • Journal of Solid State Chemistry, Vol. 195
  • DOI: 10.1016/j.jssc.2012.04.012

Emergent phenomena at oxide interfaces
journal, January 2012

  • Hwang, H. Y.; Iwasa, Y.; Kawasaki, M.
  • Nature Materials, Vol. 11, Issue 2
  • DOI: 10.1038/nmat3223

Mechanism of Ferroelectricity in Half-Doped Manganites with Pseudocubic and Bilayer Structure
journal, November 2013

  • Yamauchi, Kunihiko; Picozzi, Silvia
  • Journal of the Physical Society of Japan, Vol. 82, Issue 11
  • DOI: 10.7566/JPSJ.82.113703

Spin-assisted covalent bond mechanism in “charge-ordering” perovskite oxides
journal, November 2012

Ferroelectricity in multiferroic magnetite Fe 3 O 4 driven by noncentrosymmetric Fe 2 + / Fe 3 + charge-ordering: First-principles study
journal, June 2009

Thickness-dependent physical properties of La 1/3 Sr 2/3 FeO 3 thin films grown on SrTiO 3 (001) and (111) substrates
journal, July 2016

  • Minohara, Makoto; Kitamura, Miho; Wadati, Hiroki
  • Journal of Applied Physics, Vol. 120, Issue 2
  • DOI: 10.1063/1.4958670

Interplay between Cation and Charge Ordering in La 1/3 Sr 2/3 FeO 3 Superlattices
journal, April 2016

  • Krick, Alex L.; Lee, Chan-Woo; Sichel-Tissot, Rebecca J.
  • Advanced Electronic Materials, Vol. 2, Issue 6
  • DOI: 10.1002/aelm.201500372

Multiferroics: Different ways to combine magnetism and ferroelectricity
journal, November 2006

Orbital Physics in Transition-Metal Oxides
journal, April 2000

Optical spectroscopy of charge-ordering transition in La 1 / 3 Sr 2 / 3 FeO 3
journal, November 1998

Theory of the Role of Covalence in the Perovskite-Type Manganites [ La ,   M ( II ) ] Mn O 3
journal, October 1955

Electronic Conduction of Magnetite (Fe3O4) and its Transition Point at Low Temperatures
journal, August 1939

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