The electronic structure and Knight shift of β-Ga

The electronic band structure of beta -Ga has been investigated using the augmented plane wave method. The E k relation along symmetry directions, the electronic density of states and the Fermi surface have been calculated. In addition, electron wavefunctions have been evaluated at points on the Fermi surface and used to estimate the Knight shift. The band structure was found to deviate little from free electron behaviour; in particular the band width and the density of states at the Fermi level were within 4% of the corresponding free electron values. The calculated Knight shift was 0.40% in good agreement with the observed value, extrapolated to 4K, of 0.35%. The observed differences between the Knight shifts of alpha -Ga and beta -Ga was investigated and found to be largely due to a difference in the density of states and to a lesser extent to differences in the wavefunction character at the nucleus.