Leonov I, Yaresko A N, Antonov V N, Korotin M A, Anisimov V I
Theoretical Physics III, Institute for Physics, University of Augsburg, Germany.
Phys Rev Lett. 2004 Oct 1;93(14):146404. doi: 10.1103/PhysRevLett.93.146404. Epub 2004 Sep 29.
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.
利用含库仑相互作用修正的局域自旋密度近似方法，研究了磁铁矿（Fe3O4）低温单斜结构中的电荷和轨道有序性。虽然Fe(2+)(B)和Fe(3+)(B)阳离子的t(2g)少数占据态之间的差异很大，为电荷有序提供了直接证据，但屏蔽效应非常有效，以至于总的3d电荷不均等相当小。电荷有序具有明显的[001]调制，这与安德森准则不相符。轨道有序与库格尔 - 霍姆斯基理论一致。
