Electronic structure of light metal hydrides

Abstract

The equilibrium lattice constant, cohesive energy, and electron density of states of light metal hydrides (LiBeH{sub 3}, LiMgH{sub 3}, LiCaH{sub 3}, NaMgH{sub 3}, and LiBH{sub 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 LiBeH{sub 3}, LiMgH{sub 3}, LiCaH{sub 3}, and NaMgH{sub 3} indicating that these classes of hydrides are insulators. LiBH{sub 3}, on the other hand, is metallic and could have interesting electronic properties. {copyright} {ital 1997} {ital The American Physical Society}