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

作者：Chen Dong^*; Yu Ben Hai; Wang Chun Lei; Gao Tao

来源：Chinese Physics, 2007, 16(7): 2056-2061.

• hydrogen storage materials
• LaNi4.5Al0.5
• hydride phase
• electronic structure

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 E-F 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 LaNi(4.5)Al(0.5)Hy hydride phase. The smaller the shift of E-F 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.

• 出版日期2007-7
• 单位信阳师范学院