ELECTRONIC STRUCTURE OF THE LaNi5-xGax INTERMETALLIC COMPOUNDS
来源期刊：Acta Metallurgica Sinica2008年第3期
论文作者：G.X.Li D.Chen D.L.Zhang T.Gao
Key words：FLAPW and GGA; LaNi5-xGax; Intermetallic compound; Electronic structure;
Abstract: The equilibrium structures and electronic structure of LaNii5-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-x Gax 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-x Gax 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.
G.X.Li1，D.Chen2，D.L.Zhang2，T.Gao3
(1.College of Science, Qingdao Agriculture University, Qingdao 266109, China;
2.Department of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;
3.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China)
Abstract:The equilibrium structures and electronic structure of LaNii5-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-x Gax 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-x Gax 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.
Key words:FLAPW and GGA; LaNi5-xGax; Intermetallic compound; Electronic structure;
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