Self-consistent linear-muffin-tin-orbital studies of I-II intermetallic compounds: LiZn and LiCd

Abstract

The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with $B32$ structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite $s$-to-$p$ promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II $B32$ compounds.