Abstract

Based on density functional theory, this paper has investigated the stability and electronic structure of Ni–Fe alloy within three different space groups using the first-principles method, and calculated the binding energy, differential charge density and electronic density of states of the optimized space groups. The results show that the order of the three space groups’ stability is Pm-3m, I/4mmm and Fm-3m, respectively. Moreover, we find that the bonding electrons are mainly distribute in the range of –5–2 eV, which is mainly contributed by the valence electrons of Fe-3d and Ni-3d. Meanwhile, the s-p electrons show obvious non-localization. This phenomenon indicates that the lost electrons of iron atoms are transfer to nickel atoms, forming metal bonds.

摘要

基于密度泛函理论，本文采用第一性原理研究了镍铁合金在三个不同空间群内的稳定性和电子结构，并计算了最佳空间状态的结合能，微分电荷密度和电子密度。组。结果表明，三个空间群的稳定性顺序分别为Pm-3m，I / 4mmm和Fm-3m。此外，我们发现键合电子主要分布在–5–2 eV范围内，这主要由Fe-3d和Ni-3d的价电子贡献。同时，sp电子显示出明显的非局部化。这种现象表明铁原子的丢失电子转移到镍原子上，形成金属键。