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The equilibrium structures and electronic structure of LaNi_(5-x)Ga_x(x=0,0.5,1.0) compounds have been investigated by all-electron calculations.Based on the full ge- ometry optimization,the densities of states and electron densities of LaNi_(5-x)Ga_x 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 LaNi_(5-x)Ga_x compounds.The smaller the shift of E_F 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.
The equilibrium structures and electronic structure of LaNi_ (5-x) Ga_x (x = 0,0.5,1.0) compounds have been investigated by all-electron calculations. Based on the full geo- ometry optimization, the densities of states and electron densities of LaNi_ (5-x) Ga_x 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 the increase 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.