中国物理B ›› 2007, Vol. 16 ›› Issue (7): 2056-2061.doi: 10.1088/1009-1963/16/7/042

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Density functional theory study on LaNi4.5 Al0.5 hydride phase: electronic properties and sites occupation

陈东1, 余本海1, 王春雷1, 高涛2   

  1. (1)Department of Physics, Xinyang Normal University, Xinyang 464000, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2006-11-01 修回日期:2007-01-29 出版日期:2007-07-20 发布日期:2007-07-04
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No~10276027).

Density functional theory study on LaNi4.5 Al0.5 hydride phase: electronic properties and sites occupation

Chen Dong(陈东)a)†, Yu Ben-Hai(余本海)a), Wang Chun-Lei(王春雷)a), and Gao Tao(高涛)b)   

  1. a Department of Physics, Xinyang Normal University, Xinyang 464000, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2006-11-01 Revised:2007-01-29 Online:2007-07-20 Published:2007-07-04
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No~10276027).

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摘要： In this paper the crystal structure, electronic structure and hydrogen site occupation of LaNi4.5Al0.5Hy hydride phase (y=5.0, 6.0) have been investigated by using full-potential linearized augmented plane wave method. The hydrogen atoms were found to prefer the 6m, 12o and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion, the total density of states at EF increases with y, which indicates that the compounds become less stable. The interaction between Al and Ni, H plays a dominant role in the stability of LaNi4.5Al0.5Hy hydride phase. The smaller the shift of EF towards the higher energy region, the more stable the compounds will be. The obtained results are compared with experimental data and discussed in the light of previous works.

关键词: hydrogen storage materials, LaNi4.5Al0.5, hydride phase, electronic structure

Abstract: In this paper the crystal structure, electronic structure and hydrogen site occupation of LaNi4.5Al0.5Hy hydride phase (y=5.0, 6.0) have been investigated by using full-potential linearized augmented plane wave method. The hydrogen atoms were found to prefer the 6m, 12o and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion, the total density of states at EF increases with y, which indicates that the compounds become less stable. The interaction between Al and Ni, H plays a dominant role in the stability of LaNi4.5Al0.5Hy hydride phase. The smaller the shift of EF towards the higher energy region, the more stable the compounds will be. The obtained results are compared with experimental data and discussed in the light of previous works.

Key words: hydrogen storage materials, LaNi4.5Al0.5, hydride phase, electronic structure

中图分类号:  (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

  • 71.15.Ap
61.66.Fn (Inorganic compounds) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Ps (Other inorganic compounds)