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A self-consistent calculation of energy bands in lithium has been performed using the linear-combination-of-atomic-orbitals (LCAO) method. The basis set consisted of nine s-type, six p-type, and three d-type Gaussian orbitals. Exchange was included according to the X method with =23. Results are presented for the band structure, Fermi-surface properties, cohesive energy, and the Compton profile. The interband contribution to the optical conductivity was calculated including the k variation of the momentum matrix elements. The distortions of the Fermi surface from spherical symmetry are less than 4%. The optical and thermal effective-mass ratios are 1. 48 and 1. 53, respectively. The onset of direct interband transitions is predicted to occur at 3. 28 eV. The calculated cohesive energy is 0. 124 Ry.
Ching et al. (Sat,) studied this question.