Electronic Structures of Newly Predicted Intercalation Compounds “Lithium Intercalated α-Boron”

Abstract

New types of intercalation compounds by intercalating lithium atoms into semiconducting α-rhombohedral boron are predicted theoretically, based on the ab initio total-energy pseudopotential calculations in the local density approximation. A novel interesting feature of these new materials is to exhibit a possibility that both donor- and acceptor-type metallic compounds are obtained from the same species of intercalant atom, depending on the positions of an intercalant. It is shown by the total energy calculations that donor-type compound in which Li are intercalated into the center of a rhombohedral unit cell is the most stable.