title: Charge and orbital order in Fe3O4.
abstract: 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(2+)(B) and Fe(3+)(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.
authors.affiliation: Theoretical Physics III, Institute for Physics, University of Augsburg, Germany. Ivan.Leonov@Physik.uni-Augsburg.de
authors.forename: I
authors.initials: I
authors.lastname: Leonov
authors.forename: A N
authors.initials: AN
authors.lastname: Yaresko
authors.forename: V N
authors.initials: VN
authors.lastname: Antonov
authors.forename: M A
authors.initials: MA
authors.lastname: Korotin
authors.forename: V I
authors.initials: VI
authors.lastname: Anisimov