Charge-Order-Induced Ferroelectricity in LaVO_{3}/SrVO_{3} Superlattices.

Abstract

The structure and properties of the 1∶1 superlattice of LaVO_{3} and SrVO_{3} are investigated with a first-principles density-functional-theory-plus-U (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 V^{3+} and V^{4+} layers. The energy of this normal-polarization state relative to the ground state is only 3meV 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. If the system does not switch back to the ground state on removal of the field, a ferroelectric-type hysteresis loop could be observed.