Charge and orbital order in Fe3O4.
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.
Leonov
I
I
Theoretical Physics III, Institute for Physics, University of Augsburg, Germany. Ivan.Leonov@Physik.uni-Augsburg.de
Yaresko
A N
AN
Antonov
V N
VN
Korotin
M A
MA
Anisimov
V I
VI