The Electronic Structure and Hydrogen Microarrangements of LaNi_(4.5)Ga_(0.5)-H Systems

The crystal structures,electronic structures and hydrogen occupatied sites of LaNi4.5Ga0.5Hy(y=1.0,1.5)have been investigated using all-electron FP-LAPW method.Their equilibrium structures have been determined based on the calculated relative stabilities of hydrogen occupation sites in LaNi4.5Ga0.5Hy and the rule of H-H separation to be no less than 2.1 ,as well as the full optimization.The hydrogen atoms were found to prefer the 6m,12nand 3f sites.A narrowed Ni-d band was found due to the lattice expansio...