The electronic and magnetic properties of Fe3N

The electronic and magnetic properties of the ferromagnetic nitride Fe3N were investigated by use of the ASW method. The calculations were done in two different crystal structures : the experimental-hexagonal one and a hypothetical Cu3Au-type one- in order to correlate the magnetic structure of Fe3N with that of its homologues Fe3X (X = non-metal). Results were assessed in connection with existing experimental data (magnetic measurements, Mössbauer resonance). Independently of the structure, densities of states due to the iron-nitrogen bond are introduced at Fermi level and should play a role in the magnetism of the nitride.