Factors affecting the magnetic coupling in Sr2V3O9 type oxides: As for V substitution in the VO4 tetrahedra and nature of the cation

Abstract

A density functional theory study of the magnetic couplings in Sr₂V₃O₉ type magnetic oxides suggests that whereas the intrachain coupling is always weakly ferromagnetic, the interchain coupling may be antiferromagnetic or even weakly ferromagnetic depending on the nature of the central tetrahedral atom (As/V) cations, and, to a lesser extent, structural details.