First-principles calculations of the electronic structure and magnetic properties of the IrFe3N nitride

Abstract

The iron nitride IrFe3N is investigated by ab initio calculations of the electronic structure. The full potential- linearized augmented plane wave (FP-LAPW) method is employed with the generalized gradient approximation for the treatment of the exchange-correlation interactions. The dependence of the magnetic moments and hyperfine fields on volume are investigated. The substitution of Ir for Fe at corner sites has a small effect on the magnetic moment at the face-centered Fe sites, whereas the hyperfine field changes appreciably. A ferromagnetic ordering at the equilibrium volume is predicted and the binding character for the iron-nitrogen bonds is mainly covalent. © 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.