Phase transition, magnetic and electronic properties of iron mononitride: First-principles calculations

Abstract The stability, phase transition, magnetism and electronic properties of five different iron mononitride (FeN) phases are systematically studied using first-principles calculations. The results show that ZnS-FeN structure is the most stable phase at the equilibrium lattice, and the sequence of phase transition is according to ZnS→NiAs→wurtzite. Our magnetic analysis demonstrate that the ZnS, CsCl and wurtzite structures are nonmagnetic, while the NaCl and NiAs phases under high-pressure are magnetic, holding 2.27 and 1.61 μ B per Fe atom, respectively. The magnetic moments increase with increasing of the volume for all considered structures.