用DV-X_α法与用单原子理论计算单质铁电子结构及性质的比较

Comparison between DV-X_α method and single-atom theory for calculating electronic structure and physical properties of pure Fe

利用密度泛函理论中的电荷自洽离散变分Xα 方法 (Self consistent chargediscretevariationalmethod ,简称DVM或DV Xα 方法 )计算出单质Fe的电子结构为 (3dc) 4.0 77(3dm) 2 .190 (4sc+4sf) 0 .790 (4p) 0 .94 3 ,结合能为5 2 9.30 7kJ/mol,磁矩为 18.82× 10 2 4 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。

By self consistent charge discrete variational method (DV X α ), the electronic structure and physical properties of pure Fe were calculated as outer electron structure (3d c) 4.077 (3d m) 2.190 (4s c+4s f) 0.790 (4p) 0.943 , bonding energy E B=529.307?kJ/mol, magnetic moment μ B=18.82×10 -24 A·m 2. Results of DV X α were compared with the results of single atom theory and the advantage and disadvantage of two methods were discussed.[