Ab initiostudy of charge order inFe3O4

Abstract

We present a self-interaction corrected local spin-density study of the electronic structure and possible charge order of magnetite ${\mathrm{Fe}}_3{\mathrm{O}}_4.$ 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 ground-state solution for this compound either in cubic or orthorhombic structure. We conclude that the structural distortions, more than localization/delocalization correlations, are responsible for the charge disproportionation in the low-temperature phase.