Electronic structure of light metal hydrides

The equilibrium lattice constant, cohesive energy, and electron density of states of light metal hydrides (${\mathrm{LiBeH}}_3$, ${\mathrm{LiMgH}}_3$, ${\mathrm{LiCaH}}_3$, ${\mathrm{NaMgH}}_3$, and ${\mathrm{LiBH}}_3$) are calculated using the linear combination of muffin-tin orbitals method on a perovskite lattice structure. Large gaps in the density of states appear at the Fermi energy of ${\mathrm{LiBeH}}_3$, ${\mathrm{LiMgH}}_3$, ${\mathrm{LiCaH}}_3$, and ${\mathrm{NaMgH}}_3$ indicating that these classes of hydrides are insulators. ${\mathrm{LiBH}}_3$, on the other hand, is metallic and could have interesting electronic properties.