Possibility of Li-Mg and Al-Mg hydrides being metallic

Abstract

Within the framework of the local-density approximation and the ab initio pseudopotential theory, it is shown that alloying of MgH2 with Li or Al may be described in terms of the rigid-band model. Metallization of insulating MgH2 upon doping with Li or Al should therefore be possible. Doping with Li appears to be more favorable both from a thermodynamic point of view as well as from the objective of obtaining a high density of states at the Fermi level.