Electronic structure of the perovskite-type nitride RuFe3N

Abstract The electronic structure, magnetic moments, hyperfine fields and binding energy of RuFe 3 N are investigated from ab initio calculations with the full potential-linearized augmented plane wave method and the generalized gradient approximation for the exchange-correlation energy. The theoretical equilibrium volume is obtained through a minimization of the total binding energy. The local magnetic moments and the hyperfine magnetic fields at the two sublattices, i.e., Ru (corner sites) and FeII (face-centered sites) are calculated from this. A strong volume dependence of the magnetic moment is observed at both Ru and Fe sites, which indicates that it is not saturated in this compound. The introduction of Ru atoms in the cube corner has a strong effect on the hybridized character of the N atoms, and has a minor effect on the magnetic moment at the face-centered Fe sites. An Invar-like behavior is identified for this compound which takes place under pressure. No simple relation is expected between the magnetization and the magnetic hyperfine field in this nitride.