(1. 中南大學 材料科學與工程系， 長沙 410083；
2. 北京鋼鐵研究總院， 北京100081)
摘 要: 利用密度泛函理論中的電荷自洽離散變分Xα方法（Self-consistent-charge discrete variational method, 簡稱DVM或DV-Xα方法）計算出單質Fe的電子結構為（3dc）4.077(3dm)2.190(4sc+4sf)0.790(4p)0.943，結合能為529.307 kJ/mol，磁矩為18.82×1024 A·m2。將該法計算結果與純金屬單原子理論（即OA理論)所得結果進行了比較，并討論了兩種方法的優(yōu)劣。
關鍵字: 金屬Fe； 電子結構； 電荷自洽離散變分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
