Electronic structure and site occupation for the intermediate phase of LaNi 4.5Al 0.5H y

Abstract

The crystal structure, electronic structure and hydrogen site occupancy of LaNi 4.5Al 0.5H y intermediate phase ( y = 2.0 , 3.0, 4.0) have been investigated using the full-potential linearized augmented plane wave (FLAPW) method. For the first time we analyzed the interstitial site occupation of hydrogen atoms. The H atoms were found to prefer the 6m, 3f and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion: the total DOS at E F increases with y , which indicates that the compounds become less stable. The interaction between Al and Ni, with H plays a dominant role in the stability of LaNi 4.5Al 0.5H y intermediate phase. The smaller the shift of E F towards the higher energy region, the more stable the compounds will be. Our results are compared with experimental data and discussed in the light of previous works.