Abstract
The electronic structure of magnetite was investigated using the refined low-T structure within the Local density approximations (LDA) + Hubbard U formalism. It was observed that magnetite (FE 3 O 4 ) formed an insulating charge-orbital-ordered state below the Verwey transition temperature. It was also observed that below T v , conduction electrons formed a t 2g orbital-ordered state by occupying spin-down d yz , D xz , and d xy orbitals on different B Fe 2+ sublattices. The issues about the Verwey transition as the mechanism for the charge ordering and for the formation of the insulating gap were unraveled.