Band Structure and Fermi Surface for Rhenium

Abstract

Band-structure calculations for hexagonal close-packed rhenium have been performed using the relativistic augmented-plane-wave (APW) method. From these energy-band results, a theoretical model for the rhenium Fermi surface has been determined. This Fermi surface is found to consist of five sheets, including closed-hole sections in the fifth, sixth, and seventh zones, an open eighth-zone electron sheet, and a closed ninth-zone electron piece. The detailed size, shape, and general topology of this Fermi surface appear to be in reasonable quantitative agreement with de Haas-van Alphen, magnetoacoustic, and magnetoresistance data. Spinorbit coupling is found to play an essential role in determining the Fermi-surface topology in rhenium, since it is responsible for changing the connectivity of several sheets of the Fermi surface. The density of states exhibits some interesting structure, most of which lies below the rhenium Fermi level. Assuming a rigid-band model for the density of states, the specific-heat data for hexagonal W-Re and Re-Os disordered alloys are found to be in good agreement with the calculated density-of-states when the experimental results are corrected for phonon-enhancement effects, as calculated by McMillan.