LOCAL ELECTRONIC-STRUCTURE OF ORDERED LI-X (X=NA, MG, AL) ALLOYS UNDER HIGH-PRESSURE

The present work extends our previous studies of Li-X (X=Na, Mg, Al) a lloys to some local electronic properties of the alloys using the opti mized structure data obtained. The electronic band structure of the al loys is determined using the self-consistent-held LMTO method in order to analyse the local phenomena induced by solute atoms, such as the c hanges in the average charge density of atomic Wigner-Seitz spheres an d in the electronic density of states (DOS). The results obtained for the Li alloys show that charge transfer occurs from the solute atoms t o the solvent Li atoms as the volume of the alloy decreases. The charg e transfer is found to follow a universal curve as a function of volum e. The details of the DOS curves indicate that the charge transfer is directed mainly to the bottom of the Li p band. This phenomenon can be related to the orthogonality property of the valence and core states and the missing p states in the Li core.