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.