(1. 中南大学 材料科学与工程系， 长沙 410083；
2. 北京钢铁研究总院， 北京100081)
摘 要: 利用密度泛函理论中的电荷自洽离散变分Xα方法（Self-consistent-charge discrete variational method, 简称DVM或DV-Xα方法）计算出单质Fe的电子结构为（3dc）4.077(3dm)2.190(4sc+4sf)0.790(4p)0.943，结合能为529.307 kJ/mol，磁矩为18.82×1024 A·m2。将该法计算结果与纯金属单原子理论（即OA理论)所得结果进行了比较，并讨论了两种方法的优劣。
关键字: 金属Fe； 电子结构； 电荷自洽离散变分Xα法
single-atom theory for calculating electronic structure and physical properties of pure Fe
（1. Department of Materials Science and Engineering,
Central South University, Changsha 410083, P.R.China；
2. General Iron and Steel Research Institute, Beijing 100081, P.R.China）
Abstract:By self-consistent-charge discrete variational method (DV-Xα), the electronic structure and physical properties of pure Fe were calculated as outer electron structure (3dc)4.077(3dm)2.190(4sc+4sf)0.790(4p)0.943, bonding energy EB=529.307 kJ/mol, magnetic momentμB=18.82×10-24 A·m2. Results of DV-Xαwere compared with the results of single-atom theory and the advantage and disadvantage of two methods were discussed.
Key words: Fe; electronic structure; self-consistant-charge discrete variational method
