Charge and orbital order in Fe3O4 -: art. no. 146404

Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe3O4) is investigated using the local spin density approximation with Coulomb interaction correction method. While the difference between t(2g) minority occupancies of Fe-B(2+) and Fe-B(3+) cations is large and gives direct evidence for charge ordering, the screening is so effective that the total 3d charge disproportion is rather small. The charge order has a pronounced [001] modulation, which is incompatible with the Anderson criterion. The orbital order agrees with the Kugel-Khomskii theory.