Charge-Order-Induced Ferroelectricity in ${\mathrm{LaVO}}_3/{\mathrm{Sr}\mathrm{VO}}_3$ Superlattices

Journal Article · Fri Feb 24 00:00:00 EST 2017 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.118.087602· OSTI ID:1458947

Park, Se Young ^[1]; Kumar, Anil ^[2]; Rabe, Karin M. ^[1]

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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)

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.

• Research Organization: Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rutgers Univ., Piscataway, NJ (United States)
• Sponsoring Organization: Office of Naval Research (ONR) (United States); USDOE
• Grant/Contract Number: AC52-06NA25396
• OSTI ID: 1458947
• Report Number(s): LA-UR--16-23748
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 8 Vol. 118; ISSN 0031-9007
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
antiferroelectricity
charge order
dielectric properties
electronic structure
ferroelectricity
first-principles calculations
superlattices