First-principles study on the magnetic properties and structural stability of Nd2Fe14X (X = B, C, N, O, F)

Abstract

In this study, we investigated the effect of B on the electronic states and magnetism of Nd2Fe14B through first-principles calculations. We used the computational package OpenMX which is based on pseudopotentials and pseudo-atomic-orbital basis functions. Our results show that B does not improve the magnetic moment and magnetization of Nd2Fe14B from a chemical and magnetovolume effect aspect, although it does stabilize the structure of Nd2Fe14B. The effects of other light elements, C, N, O, and F, on Nd2Fe14X, have also been presented systematically in terms of the system’s stability, magnetic moment, magnetization, and magnetic anisotropy of Nd2Fe14X. Formation energy calculation for Nd2Fe14X is consistent with experimental results showing that Nd2Fe14B and Nd2Fe14C can exist stably.