ELECTRONIC STRUCTURE OF THE LaNi_(5-x)Ga_x INTERMETALLIC COMPOUNDS  

作　　者：D. Chen G.X. Li D.L. Zhang T. Gao 

机构地区：[1]Department of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China [2]College of Science, Qingdao Agriculture University, Qingdao 266109, China [3]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

出　　处：《Acta Metallurgica Sinica(English Letters)》2008年第3期157-162,共6页金属学报（英文版）

基　　金：This work was financially supported by the National Natural Science Foundation of China （No.60777012）.

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.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.

关 键 词：FLAPW and GGA LaNi5-xGax Intermetallie compound Electronic structure 

分 类 号：TG11[金属学及工艺—物理冶金]