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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.
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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
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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.
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@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 = {2017},
month = {2}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1103/PhysRevLett.118.087602
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Cited by: 11 works
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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
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    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

    Diversity of charge orderings in correlated systems
    journal, October 2017

    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

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