Electronic structure of LaNi_4.5Mn_0.5 hydrogen storage alloy and its hydrid

The method of total energy based on the density functional theory (DFT) was introduced in this paper, and the plane wave function was selected as the basis set in combination with Ultra-soft Pseudopotential technology. Both theoretical calculation and first principles analysis of LaNi_4.5Mn hydrogen-storage alloy and its hydrid, in which Mn substituted for Ni at 3g sites, have been investigated. Total energy, crystal structure, energy band structure and electronic density of states were calculated. The results indicated that the crystal volume of the hydrogen storage alloy expanded slightly after Mn substituted at 3g site in LaNi₅ alloys, along with the decrease of the crystal stability. The contribution of DOS near fermi energy (E_F) for LaNi_4.5Mn_0.5 hydrogen storage alloy mainly due to p electron of La atom, d electron of Ni and Mn atom.