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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.
 [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):
Journal ID: ISSN 0031-9007
Grant/Contract Number:
AC52-06NA25396; ONR N00014-11-1-0666; ONR N00014-14-1-0613
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 118; Journal Issue: 8; Journal ID: ISSN 0031-9007
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
36 MATERIALS SCIENCE; antiferroelectricity; charge order; dielectric properties; electronic structure; ferroelectricity; superlattices; first-principles calculations
OSTI Identifier: