Investigation of structural, electronic, mechanical and thermodynamic properties of X(BH4)2 (X=Be, Mg) hydrogen storage materials with Ab-initio

In this study, X(BH4)2 (X=Be, Mg) compounds in the Fd-3m space group were investigated. The hydrogen storage, structural, electronic and mechanical properties of these hydride compounds were calculated using a generalized gradient approach based on density functional theory. The atomic positions and lattice constants in equilibrium were obtained within the scope of structural properties. Electronic band structures, total and partial state densities were calculated and plotted. Within the scope of mechanical properties, second order elastic constants, Bulk modulus, Young's modulus, Shear modulus, B/G ratio and Poisson's ratio of these hydride compounds were obtained.