CAJ | 학술논문

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。
이용밀도범함이론중적전하자흡리산변분Xα방법（Self-consistent-charge discrete variational method, 간칭DVM혹DV-Xα방법）계산출단질Fe적전자결구위（3dc）4.077(3dm)2.190(4sc+4sf)0.790(4p)0.943，결합능위529.307?kJ/mol，자구위18.82×1024 A*m2。장해법계산결과여순금속단원자이론（즉OA이론)소득결과진행료비교，병토론료량충방법적우렬。
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 moment μB=18.82×10-24 A*m2. Results of DV-Xα were compared with the results of single-atom theory and the advantage and disadvantage of two methods were discussed.