Positive correlation between the magnetic moment of Fe and atomic volume in the binary Fe–(Cu, Ag, Au) alloys revealed by ab initio calculations

摘要

Based on the projector-augmented wave method, ab initio calculations were performed for more than 60 binary metastable Fe–Cu, Fe–Ag and Fe–Au compounds. It was found that the magnetic moment of Fe can be greatly enhanced and could even reach a value beyond 3 μB in these metastable alloys. A distinct positive correlation between the magnetic moment of Fe and atomic volume was observed in these ferromagnetic alloys, suggesting Fe atoms locating in large-sized structures may possess high magnetic moments.