在全电子水平上，基于广义梯度近似密度泛函和全势线性缀加平面波方法，计算出了LaNi5储氢合金固溶相α-LaNi5H0.5与中间相β-LaNi5H3的晶体结构、态密度和电荷密度等特征. 在α相区域中，通过对5种不同间隙位置的能量计算得到12n位最稳定；点阵常数a随着H原子增多而增大，而c基本为一常数. 在α→β相区域中，a值随着H原子的增多进一步增大，而c值增大相对较小. 计算值与实验结果一致.
Based on the generalized gradient approximation (GGA) of density function and the full-potential linearized augmented plane wave (FLAPW) method, the equilibrium structure and density of states were calculated for the primary solid solution phase α-LaN5H0.5 and the intermediate phase β-LaNi5H3. In the α-phase region, 12n site is the most stable position in five nonequivalent interstices; with increasing H atoms the cell parameter a axis increases, while the c axis is constant. In the α→β region, with increasing H atoms a large increase in the a$ axis and a relatively small increase in the c axis are concluded. The charge density and density of states are also calculated for the intermediate phase.
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