Cation valence charge states of MnFe2O4: an ab initio Hartree–Fock study

Abstract

Ab initio periodic Hartree–Fock calculations are reported of normal and inverse spinel MnFe₂O₄. From Mulliken population analyses and net spin 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 α-Fe₂O₃, with no evidence of the putative charge transfer leading to Fe²⁺ at A sites and Mn³⁺ at B sites in the inverse structure. For the latter an insulating spin polarised band comparising Mn and O states is found above the O(p) band of the normal structure.