Ab initio investigation of the electronic structure and the magnetic trends within equiatomic FeN

The magnetic properties of equiatomic FeN nitride have been investigated within the density functional theory (DFT) using the augmented spherical wave method (ASW). Calculation of the energy versus volume in hypothetic rocksalt (RS), zinc-blende (ZB) and wurtzite (W) types structures show that the RS-type structure is preferred. At equilibrium, energy/volume spin polarized calculations indicate that the ground state of RS-FeN is ferromagnetic with a high moment, while ZB-FeN and W-FeN are non magnetic. The magnetovolume effects with respect to the Slater-Pauling-Friedel model are discussed. Analyses of the electronic structure (density of states and chemical bonding) are reported. A discussion of the structural and magnetic properties of FeN compound is given with respect to N local environment of Fe.