基于密度泛函理论并采用总体能量法,对2c和3g位Ni分别被Co取代后的LaNi4Co储氢合金进行了电子结构分析,计算了LaNi5优化几何结构及其结构参数与性质,该方法可为该类合金的结构预测提供理论依据.并对LaNi4Co的总体能量和电子态密度进行了分析.根据计算结果,分析了LaNi4Co的电子结构,及Co取代前后合金中电子结构的变化.
The electronic structure analysis of LaNi4Co hydrogen-storage alloy,in which Co substituted for Ni at 2c and 3g sites,have been done in this paper by adopting the method of total energy based on the Density Functional Theory(DFT).The geometry structure of LaNi5 was optimized and the parameters and properties of the structure were calculated.This method provides a theoretical approach for the structure prediction of hydrogen-storage alloy.Total energy and electronic density of states of LaNi4Co were carried out.The electronic structure of LaNi4Co and the change of the electronic structure due to the Co-substitution in LaNi5 alloy were analyzed from the calculated results.
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