First-principles calculations of the structural stability of Fe2P

Abstract

An investigation into the structural stabilities of Fe2P under high pressure is conducted using first-principles calculations based on density functional theory. Our results demonstrate that the stable phase of Fe2P should be the Pnma with the lowest total energy at lower pressure, and the P6̄2m and Pnma phases would transform to the P3̄mphase with larger coordination number of iron at 125 GPa and 153 GPa respectively. A magnetic moment collapse is observed at about 28 GPa in the P6̄2m phase.