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

摘要

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 mu(B) per Fe atom, respectively. The magnetic moments increase with increasing of the volume for all considered structures. (C) 2018 Elsevier B.V. All rights reserved.