R. Laihia et al., LOCAL ELECTRONIC-STRUCTURE OF ORDERED LI-X (X=NA, MG, AL) ALLOYS UNDER HIGH-PRESSURE, Journal of physics. Condensed matter, 6(47), 1994, pp. 10247-10252
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.