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The exchange constants and electronic structure of manganese ferrite (MnFe2O4) are calculated using a modified Becke three-parameter exchange-correlation functional. The electronic structure parameters, on-site Coulomb repulsion (U) and bandgap (Eg), 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 Fe3+ ion (α) are modeled in this paper.
Date of Publication: Sept. 2003