| Density functional theory study on LaNi4.5Al0.5 hydride phase： electronic properties and sites occupation＊ |
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| 引用本文： | 陈东,余本海,王春雷,高涛.Density functional theory study on LaNi4.5Al0.5 hydride phase： electronic properties and sites occupation＊[J].中国物理 B,2007,16(7):2056-2061. |
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| 作者姓名： | 陈东 余本海 王春雷 高涛 |
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| 作者单位： | Department of Physics, Xinyang Normal University, Xinyang 464000, China;Department of Physics, Xinyang Normal University, Xinyang 464000, China;Department of Physics, Xinyang Normal University, Xinyang 464000, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu
610065, China |
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| 基金项目： | 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 LaNi4.5Al0.5 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.
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| 关 键 词： | 密度函数 氢化物 电子结构 物理 |
| 收稿时间： | 2006-11-01 |
| 修稿时间： | 2006-11-012007-01-29 |
Density functional theory study on LaNi4.5 Al0.5 hydride phase: electronic properties and sites occupation |
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| Chen Dong,Yu Ben-Hai,Wang Chun-Lei and Gao Tao.Density functional theory study on LaNi4.5 Al0.5 hydride phase: electronic properties and sites occupation[J].Chinese Physics B,2007,16(7):2056-2061. |
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| Authors: | Chen Dong Yu Ben-Hai Wang Chun-Lei and Gao Tao |
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| Institution: | 1 Department of Physics, Xinyang Normal University, Xinyang 464000, China ;2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 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. |
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| Keywords: | hydrogen storage materials LaNi4 5Al0 5 hydride phase electronic structure |
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