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Local coordination influence on the magnetic properties of iron nitride

The electronic structure and magnetic properties of cubic iron nitrides FeN with NaCl- and ZnS-type structures have been calculated by employing a first-principle full-potential linearized muffin-tin orbital method. The results show that the local Fe-N octahedral coordination with a centred nitrogen atom is an advantageous one with which to exhibit a large exchange splitting. Meanwhile, the local Fe-N tetrahedral coordination produces a non-magnetic phase, the ZnS-type structure. A super-exchange interaction can reasonably explain the magnetism of the FeN nitrides. In comparison with other Fe-N compounds, we find a linear dependence of the magnetic moment of iron atoms with the volume, which corresponds to the octahedral coordination. Furthermore, a magnetic moment instability is presented in the NaCl-type structure.