Ab initio calculations of magnetic properties of Fe₁₆N₂

Pseudo-potential and plane wave basis-set under the framework of density functional theory have been employed to study the electronic and magnetic properties of Fe₁₆N₂, and to have an insight look on the subject of giant magnetic moments reported in Fe₁₆N₂ After geometrical optimization, band structures and densities of states have been evaluated together with the atom resolved band populations and magnetic moments. In this paper, we report a theoretical effort to look into the various aspects of the magnetic properties of Fe₁₆N₂, including volume effect and distortion effect.