Ab initio study of charge order in Fe3O4

Abstract

We present a self-interaction corrected local spin density (SIC-LSD) study of the electronic structure and possible charge order of magnetite, Fe$_{3}$O$_{4}$. The issue of charge order in magnetite is explored in both cubic and orthorhombic structures, the latter being an approximation to the true, low temperature, monoclinic structure. We find that the Verwey charge ordered phase is not the groundstate solution for this compound neither in cubic nor orthorhombic structure.