Covalency a Pathway for Achieving High Magnetisation in TMFe2O4 Compounds

摘要

The interplay between covalency and magnetism is non-trivial and can be harnessed for designing new functional magnetic materials. Based on a survey using density functional calculations, we show that TM-O bond covalency can increase the total magnetic moment of inverse spinel compounds of TMFe2O4 composition (TM = V-Ni, Nb-Pd) which are isomorphic to the much-researched magnetite. Accordingly, PdFe2O4 was found to exhibit the highest magnetic moment of 7.809 mu(B) per formula unit which is approximately twice that of Fe3O4 with T-c predicted to be well above ambient. We further propose a practical method for synthesising PdFe2O4.