Charge and orbital order in Fe3O4
Abstract
Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe3O4) is investigated using LSDA+U. While the difference between t2g minority occupancies of Fe2+B and Fe3+B 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.
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