The Dependence of Exchange Constants and Electronic Structure of Manganese Ferrite on the Scaling Factor

摘要

The exchange constants and electronic structure of manganese ferrite (MnFe{sub}2O{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 (ω) in the exchange-correlation functional and the scaling factor of 3d orbital of Fe{sup}(3+) ion (α) are modeled in this paper.