中文摘要：

平衡结构和 LaNi5-xGax 的电子结构(x=0， 0.5， 1.0 ) 混合物被所有电子计算调查了。基于完整的几何学优化，状态的密度和 LaNi5-xGax 的电子密度被阴谋并且分析。在 Ni 地点的 Ga 的替换导致 Ni-d 乐队，的进步充满，是清楚的在 Ni 和 Ni 之间的离子的相互作用，与 Ga 戏，在 LaNi5-xGax 的稳定性的一个主导的角色加重。越小向更高的精力区域的 E_F 的移动，混合物将越稳定。E_F 和低精力金属镓附近的 Ni-d-Ga-d 相互作用的增加的贡献结合的乐队显示混合物变得更稳定。结果与试验性的数据相比并且考虑到以前的研究讨论。

英文摘要：

The equilibrium structures and electronic structure of LaNi5-xGax （x=0, 0.5, 1.0） compounds have been investigated by all-electron calculations. Based on the full geometry optimization, the densities of states and electron densities of LaNi5-xGax are plotted and analyzed. It is clear that the substitution of Ga at the Ni site leads to a progressive filling of the Ni-d bands, the ionic interaction between Ni and Ni, with Ga plays a dominant role in the stability of LaNi5-xGax compounds. The smaller the shift of EF toward higher energy region, the more stable the compounds will be. The increased contribution of the Ni-d-Ga-d interactions near EF and the low energy metal-gallium bonding bands indicate that the compounds become more stable. The results are compared with experimental data and discussed in light of previous studies.