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

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]
  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:
Report Number(s):
LA-UR-16-23748
Journal ID: ISSN 0031-9007
Grant/Contract Number:
AC52-06NA25396; ONR N00014-11-1-0666; ONR N00014-14-1-0613
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)
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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; antiferroelectricity; charge order; dielectric properties; electronic structure; ferroelectricity; superlattices; first-principles calculations
OSTI Identifier:
1458947

Park, Se Young, Kumar, Anil, and Rabe, Karin M. Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices. United States: N. p., Web. doi:10.1103/PhysRevLett.118.087602.
Park, Se Young, Kumar, Anil, & Rabe, Karin M. Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices. United States. doi:10.1103/PhysRevLett.118.087602.
Park, Se Young, Kumar, Anil, and Rabe, Karin M. 2017. "Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices". United States. doi:10.1103/PhysRevLett.118.087602. https://www.osti.gov/servlets/purl/1458947.
@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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