The dependence of exchange constants and electronic structure of manganese ferrite on the scaling factor

The exchange constants and electronic structure of manganese ferrite (MnFe/sub 2/O/sub 4/) are calculated using a modified Becke three-parameter exchange-correlation functional. The electronic structure parameters, on-site Coulomb repulsion (U) and bandgap (E/sub g/), are deduced from the calculated density of states (DOS). The dependence of exchange constants and electronic structure parameters on the weight of Fock exchange (w) in the exchange-correlation functional and the scaling factor of 3d orbital of Fe/sup 3+/ ion (/spl alpha/) are modeled in this paper.