Volume dependence of electronic structure and magnetic properties of Fe16N2

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Fe16N2 system and their unit cell volume dependence. It has been found that total magnetic moment increases as increasing unit cell volume of Fe16N2. In addition, it also has been found that the d electron number on Fe I, Fe II and Fe III atoms decreases as increasing unit cell volume and the local magnetic moment on Fe atoms increases with the decrease of d electron number. The present study provides a clear insight into the numerous conflicting experimental results on the magnetic properties of Fe16N2 system.