Self-Consistent Band Structure of Aluminum by an Augmented-Plane-Wave Method

Abstract

Two self-consistent band-structure calculations by the augmented-plane-wave method have been completed for metallic aluminum. In one, the rigid-core model was used. That is, only the conduction band ($3s,3p$) functions were allowed to vary as self-consistency was achieved. In the second, the ($2s,2p$)-core as well as the conduction-band functions were allowed to vary. Though the differences in the core eigen-values of these two calculations were about 0.03 Ry, differences between equivalent states in the two bands were less than 0.001 Ry. Both self-consistent-field calculations are in good agreement with previously reported theoretical results. The calculations indicate that the Fermi surface of the third zone is multiply connected at the zone corner $W$, but the calculations are not sufficiently precise to allow any definite conclusions to be drawn on this matter.