Energy Bands and Fermi Surface for beta-MgMh and beta-MgTl

The energy bands of ordered β′-MgHg and β′-MgTl have been calculated by the relativistic linear-muffintin-orbital method. We show how the gross features of the energy bands may be estimated from Wigner-Seitz rules. The densities of states are calculated and the heat capacities derived. The Fermi surfaces are found to be sp-like but there are narrow 5d bands far below—and wide 3d and 6d bands far above—the Fermi levels. For β′-MgHg the calculated angular variation of extremal cross sections of the Fermi surface agrees very well with de Haas-van Alphen data and thereby provide an interpretation of these measurements. The average mass enhancement is found to be 1.6. © 1977 The American Physical Society