Ferromagnetism of OsFe3N

The iron nitride OsFe3N is investigated from ab initio calculations of the electronic structure with the full potential-linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation is used for the treatment of the exchange-correlation energy. The N atom possess a larger moment in the Os-based system, in spite of the decrease of the overall magnetization with the Os substitution. The calculations indicate a large contribution from valence electrons to the magnetic hyperfine field of the Os atom, which arises from a strong polarization of the valence s-electrons and the formation of bonding states between the Fe and Os atoms. The same amount of mixing between the d-band and the conduction band is observed for the Fe atoms in both nitrides.