Theoretical studies of Sr2VO4, a charge conjugate analog of La2CuO4

Abstract

We have used local (spin) density theory to study the atomic geometry and electronic structure of K2NiF4-structure Sr2VO4. The calculations correctly predict the CuOz distance, reflecting a negative Jahn-Teller distortion (relative to La2CuO4). The oxygen p bands are filled, leaving one d electron per V, but in the paramagnetic phase three bands cross EF rather than having a single half-filled band. We find a ferromagnetic instability within local spin density theory, rather than the antiferromagnetic insulator seen experimentally.