用"固体与分子经验电子理论"研究了Ni2MnGa合金的价电子结构,研究结果表明,在Ni2MnGa中,Ni的杂化状态为A'种杂化第2阶;Mn的杂化状态为B种杂化第9阶,Ga为A种第9阶杂化.Ni的原子磁矩计算值为3.8666μB,与试验值4μB十分接近.最强的共价键是Ni-Mn键,其上的共价电子对数为0.577,其次为Ni-Ga键,其价电子对数为0.542,其它键上的共价电子对数小于0.2.
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