CATION VALENCE CHARGE STATES OF MNFE2O4 - AN AB-INITIO HARTREE-FOCK STUDY

Ab initio periodic Hartree-Fock calculations are reported of normal an d inverse spinel MnFe2O4. From Mulliken population analyses and net sp in density distributions at Mn and Fe in both these structures, it is concluded that the charge states of Mn and Fe in the ground state are very similar to those in MnO and alpha-Fe2O3, with no evidence of the putative charge transfer leading to Fe2+ at A sites and Mn3+ at B site s in the inverse struture. For the latter an insulating spin polarised band comprising Mn and O states is found above the O(p) band of the n ormal structure.