Charge order in magnetite. An LDA+ U study

The electronic structure of the monoclinic structure of Fe₃O₄ 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.