ELECTRONIC-STRUCTURE OF LIGHT-METAL HYDRIDES

The equilibrium lattice constant, cohesive energy, and electron densit y of states of light metal hydrides (LiBeH3, LiMgH3, LiCaH3, NaMgH3, a nd LiBH3) are calculated using the linear combination of muffin-tin or bitals method on a perovskite lattice structure. Large gaps in the den sity of states appear at the Fermi energy of LiBeH3, LiMgH3, LiCaH3, a nd NaMgH3 indicating that these classes of hydrides are insulators. Li BH3, on the other hand, is metallic and could have interesting electro nic properties.