Charge order in Magnetite. An LDA+$U$ study

Abstract

The electronic structure of the monoclinic structure of Fe$_3$O$_4$ is studied using both the local density approximation (LDA) and the LDA+$U$. The LDA gives only a small charge disproportionation, thus excluding that the structural distortion should be sufficient to give a charge order. The LDA+$U$ results in a charge disproportion along the c-axis in good agreement with the experiment. We also show how the effective $U$ can be calculated within the augmented plane wave methods.