Charge and orbital order in Fe_3O_4

Abstract

Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe_3O_4) is investigated using LSDA+U. 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.

4 pages, 2 figures

References in corpus (3)

• Long Range Charge Ordering in Magnetite Below the Verwey Transition
• New aspects of Verway transition in magnetite
• Ab initio study of charge order in Fe3O4

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