First-principles study on electronic structure and elastic properties of hydrogen storage alloy LaNi4Ge under different pressures.

The first-principle pane wave pseudopotential method in GGA-PBE generalized gradient approximation is aphid to study the lattice parameters, electronic properties and mechanical properties of hydrogen storage alloy LaNi4Ge under different pressures. The results show that the lattice parameters of LaNi4Ge compound decrease with the increase of pressure, and is a-axles is more easily compressed than taxes. There are no signal cant trend changes in the total density of states, the Fermi energy level decreases with the increase of pressure, and is hardness increases with the increase of pressure. The elastic properties show that the material is decisive in the pressure range, and the elastic constant Cu and elastic modulus E increase further with the increase of pressure, and maintain the mechanical stability in a certain pressure range. [ABSTRACT FROM AUTHOR]