采用总体能量平面波赝势方法, 并结合超软赝势技术, 计算了金属La、 Ni及合金LaNi5的总体能量、能带结构、电子态密度以及Mulliken布居值. 根据计算结果, 分析了La、 Ni和LaNi5的电子结构. 结果表明: 形成合金后费米面能量位置漂移, 介于Ni和La的费米面之间, 费米面上主要是Ni 3d电子; 费米面附近导带的电子结构变化较大; 合金中La和Ni间存在电子转移, 形成了弱的La-Ni键, 且带部分离子性; 与纯金属相比, 形成合金后La的稳定性增强, 而Ni的稳定性减弱. 计算了LaNi5的理论生成热, 结果能较好地符合实验值.
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