Ab-initio study of electronic and elastic properties of Mg(BH4)(NH2) complex hydride

Structural and electronic properties of complex hydride Mg(BH4)(NH2), applicable in hydrogen storage, were studied in framework of pseudopotential-density functional theory. This compound shows an indirect band gap of 4.95 eV which is categorized in insulator materials. The calculated total and partial density of states of this compound show that the hydrogen bonding in BH4 anion is mainly covalent and the hydrogen-hydrogen repulsion is more in anion BH4 than in anion NH2. The calculated bulk modulus from Birch-Murnaghan equation of state is in close agreement with that obtained from the elastic constants. The obtained bulk modulus (19.27 GPa) shows this compound is more ductile than binary and ternary hydrides and it does not have a brittle structure. Therefore, it is a good candidate for hydrogenation and dehydrogenation cycles. The stability of the structure in ambient pressure is also declared by calculating the elastic coefficients. However, the existence of elastic anisotropy in the compound demonstrates the less compressibility of it along the c axis than a and b axes. The small amount of Poisson ratio indicates that it is more stable against shear compared to common borohydrides. This point is important for hydride stability in hydrogenation and dehydrogenation cycles.