Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Charge-Order-Induced Ferroelectricity in LaVO 3 / Sr VO 3 Superlattices

Abstract

In this paper, the structure and properties of the $$1{\mathbin:}1$$ superlattice of $${\mathrm{LaVO}}_{3}$$ and $${\mathrm{SrVO}}_{3}$$ are investigated with a first-principles density-functional-theory-plus-$$U$$ ($$\mathrm{DFT}+U$$) method. The lowest energy states are antiferromagnetic charge-ordered Mott-insulating phases. In one of these insulating phases, layered charge ordering combines with the layered La/Sr cation ordering to produce a polar structure with a large nonzero spontaneous polarization normal to the interfaces. This polarization, comparable to that of conventional ferroelectrics, is produced by electron transfer between the $${\mathrm{V}}^{3+}$$ and $${\mathrm{V}}^{4+}$$ layers. The energy of this normal-polarization state relative to the ground state is only 3 meV per vanadium. Under tensile strain, this energy difference can be further reduced, suggesting that the normal-polarization state can be induced by an electric field applied normal to the superlattice layers, yielding an antiferroelectric double-hysteresis loop. Finally, if the system does not switch back to the ground state on removal of the field, a ferroelectric-type hysteresis loop could be observed.

Authors:
 [1];  [2];  [1]
+ Show Author Affiliations
  1. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics & Astronomy
  2. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics & Astronomy; Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rutgers Univ., Piscataway, NJ (United States)
Sponsoring Org.:
USDOE; Office of Naval Research (ONR) (United States)
OSTI Identifier:
1458947
Report Number(s):
LA-UR-16-23748
Journal ID: ISSN 0031-9007; TRN: US1901534
Grant/Contract Number:  
AC52-06NA25396; ONR N00014-11-1-0666; ONR N00014-14-1-0613
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 118; Journal Issue: 8; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; antiferroelectricity; charge order; dielectric properties; electronic structure; ferroelectricity; superlattices; first-principles calculations

Citation Formats

Park, Se Young, Kumar, Anil, and Rabe, Karin M. Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.118.087602.
Copy to clipboard
Park, Se Young, Kumar, Anil, & Rabe, Karin M. Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices. United States. https://doi.org/10.1103/PhysRevLett.118.087602
Copy to clipboard
Park, Se Young, Kumar, Anil, and Rabe, Karin M. Fri . "Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices". United States. https://doi.org/10.1103/PhysRevLett.118.087602. https://www.osti.gov/servlets/purl/1458947.
Copy to clipboard
@article{osti_1458947,
title = {Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices},
author = {Park, Se Young and Kumar, Anil and Rabe, Karin M.},
abstractNote = {In this paper, the structure and properties of the $1{\mathbin:}1$ superlattice of ${\mathrm{LaVO}}_{3}$ and ${\mathrm{SrVO}}_{3}$ are investigated with a first-principles density-functional-theory-plus-$U$ ($\mathrm{DFT}+U$) method. The lowest energy states are antiferromagnetic charge-ordered Mott-insulating phases. In one of these insulating phases, layered charge ordering combines with the layered La/Sr cation ordering to produce a polar structure with a large nonzero spontaneous polarization normal to the interfaces. This polarization, comparable to that of conventional ferroelectrics, is produced by electron transfer between the ${\mathrm{V}}^{3+}$ and ${\mathrm{V}}^{4+}$ layers. The energy of this normal-polarization state relative to the ground state is only 3 meV per vanadium. Under tensile strain, this energy difference can be further reduced, suggesting that the normal-polarization state can be induced by an electric field applied normal to the superlattice layers, yielding an antiferroelectric double-hysteresis loop. Finally, if the system does not switch back to the ground state on removal of the field, a ferroelectric-type hysteresis loop could be observed.},
doi = {10.1103/PhysRevLett.118.087602},
journal = {Physical Review Letters},
number = 8,
volume = 118,
place = {United States},
year = {Fri Feb 24 00:00:00 EST 2017},
month = {Fri Feb 24 00:00:00 EST 2017}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevLett.118.087602
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 28 works
Citation information provided by
Web of Science

Figures / Tables:

FIG. 1 FIG. 1: (Color online) Schematics of the charge-order patterns for (LaVO3)1/(SrVO3)1 superlattice. For descriptive purposes the octahedral rotations and tilts are omitted and the Jahn-Teller distortions are exaggerated. The left, middle, right panels denote the checkerboard-type charge order with the (π, π, π) ordering vector, the stripe charge order withmore » the (0, π, π) ordering vector, and the layered charge order with the (0, 0, π) ordering vector, respectively.« less
All figures and tables (7 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

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

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

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

Preparation and structure of the compounds SrVO3 and Sr2VO4
journal, May 1990

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

Projector augmented-wave method
journal, December 1994

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

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

Engineering Correlation Effects via Artificially Designed Oxide Superlattices
journal, September 2013

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

Direct Observation of the Mass Renormalization in SrVO 3 by Angle Resolved Photoemission Spectroscopy
journal, September 2005

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

Interface Physics in Complex Oxide Heterostructures
journal, March 2011

Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites
journal, March 2015

  • Bristowe, N. C.; Varignon, J.; Fontaine, D.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7677

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

Electronic Ferroelectricity and Frustration
journal, January 2010

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

Ferroelectric Switching in Multiferroic Magnetite (Fe 3 O 4 ) Thin Films
journal, November 2009

  • Alexe, Marin; Ziese, Michael; Hesse, Dietrich
  • Advanced Materials, Vol. 21, Issue 44
  • DOI: 10.1002/adma.200901381

Correlation-Driven Charge Order at the Interface between a Mott and a Band Insulator
journal, July 2007

Interface Control of Emergent Ferroic Order in Ruddlesden-Popper Sr n + 1 Ti n O 3 n + 1
journal, December 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

Orbital and spin orderings in YVO 3 and LaVO 3 in the generalized gradient approximation
journal, May 1996

Lattice Relaxation in Oxide Heterostructures: LaTiO 3 / SrTiO 3 Superlattices
journal, July 2006

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

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

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

Physics of thin-film ferroelectric oxides
journal, October 2005

Engineering charge ordering into multiferroicity
journal, April 2016

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

Multiferroicity due to charge ordering
journal, October 2008

Dynamical Singlets and Correlation-Assisted Peierls Transition in V O 2
journal, January 2005

Theory of polarization of crystalline solids
journal, January 1993

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

Determination of ground-state and low-energy structures of perovskite superlattices from first principles
journal, June 2014

Artificial charge-modulationin atomic-scale perovskite titanate superlattices
journal, September 2002

  • Ohtomo, A.; Muller, D. A.; Grazul, J. L.
  • Nature, Vol. 419, Issue 6905
  • DOI: 10.1038/nature00977

Charge states of ions, and mechanisms of charge ordering transitions
journal, June 2014

Anisotropic optical conductivities due to spin and orbital ordering in LaVO 3 and YVO 3 : First-principles studies
journal, January 2003

Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery
journal, March 2012

  • Rondinelli, James M.; May, Steven J.; Freeland, John W.
  • MRS Bulletin, Vol. 37, Issue 3
  • DOI: 10.1557/mrs.2012.49

Electric Field Control of Jahn-Teller Distortions in Bulk Perovskites
journal, February 2016

Structural Aspects of the Crystallographic-Magnetic Transition in LaVO3 around 140 K
journal, October 1993

  • Bordet, P.; Chaillout, C.; Marezio, M.
  • Journal of Solid State Chemistry, Vol. 106, Issue 2
  • DOI: 10.1006/jssc.1993.1285

Direct Observation of Charge Order in an Epitaxial NdNiO 3 Film
journal, March 2002

Strain Tuning of Ferroelectric Thin Films
journal, August 2007

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

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Electronic Reconstruction in (LaVO 3 ) m /SrVO 3 ( m = 5, 6) Superlattices
    journal, May 2018

    • Dai, Qingqing; Lüders, Ulrike; Frésard, Raymond
    • Advanced Materials Interfaces, Vol. 5, Issue 12
    • DOI: 10.1002/admi.201701169

    Picoscale materials engineering
    journal, September 2017

    • Ismail-Beigi, Sohrab; Walker, Frederick J.; Disa, Ankit S.
    • Nature Reviews Materials, Vol. 2, Issue 11
    • DOI: 10.1038/natrevmats.2017.60

    Electronic localization in CaVO3 films via bandwidth control
    journal, February 2019

    Extended Falicov-Kimball model: Exact solution for the ground state
    journal, November 2017

    • Lemański, Romuald; Kapcia, Konrad Jerzy; Robaszkiewicz, Stanisław
    • Physical Review B, Vol. 96, Issue 20
    • DOI: 10.1103/physrevb.96.205102

    Extended Falicov-Kimball model: Exact solution for finite temperatures
    journal, June 2019

    • Kapcia, Konrad Jerzy; Lemański, Romuald; Robaszkiewicz, Stanisław
    • Physical Review B, Vol. 99, Issue 24
    • DOI: 10.1103/physrevb.99.245143

    Electronic localization in CaVO3 films via bandwidth control
    text, January 2019

    Diversity of charge orderings in correlated systems
    text, January 2017

    Extended Falicov-Kimball model: exact solution for the ground state
    text, January 2017

    Electronic Localization in CaVO3 Films via Bandwidth Control
    text, January 2019

      Sort by:
      [ × clear filter / sort ]

      Figures / Tables found in this record:

      FIG. 1 (p. 4)figure
      FIG. 2 (p. 4)figure
      FIG. 3 (p. 4)figure
      FIG. 4 (p. 5)figure
      FIG. 5 (p. 5)figure
      FIG. 6 (p. 5)figure
      FIG. 7 (p. 6)figure
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: