Computational study of copper ferrite (CuFe2O4)

Abstract

Magnetic properties and electronic structure of copper ferrites in both normal and inverse spinel structures are studied using a principle spin-polarized band structure calculation method with a modified Becke’s three-parameter exchange correlation. The calculated exchange constants show that the Néel configuration may be unstable for both normal and inverse structures. The local magnetic moments are calculated using Mülliken population analysis and show that the normal structure may achieve very high magnetization. The calculated density of states show that copper ferrite in both normal and inverse spinel structure may be half metallic.