(广西大学 物理科学与工程技术学院， 南宁 530004)
摘 要: 利用电荷自洽离散变分Xα (SCC-DV-Xα)方法计算了LaNi4M(M=Al， Co， Cu， Mn)及其氢化物的电子结构， 分析了LaNi4M合金中替代元素的作用机理。 结果发现： 在LaNi4M系中， 替代元素最外轨道的电荷量与平台氢压有很大关系， Ni(1)4p轨道在深势井处出现的成键峰是合金平台氢压降低的主要特征。
关键字: 储氢合金； DV-Xα； 电子结构
（Department of Physics, Guangxi University, Nanning 530004, China）
Abstract:The electronic structures of LaNi4M (M=Al, Co, Cu, Mn) and their hydrides were investigated by the SCC-DV-Xα (self-consistent-charge discrete variational Xα) method, and the functions of M (Al, Co, Cu, Mn) in LaNi4M alloy were analyzed. The results show that, in LaNi4M alloy, the charge number of outer orbits in substitute element is related to the equilibrium plateau pressure. The 4p orbit in Ni (1) atom appears as bond peak in the lower energy region, which is a mainly character that decreases the equilibrium plateau pressure.
Key words: hydrogen storage alloy; DV-Xα; electronic structure
