Self-consistent electronic-band-structure calculation forHg3AsF6

The electronic structure of commensurate ${\mathrm{Hg}}_3$ ${\mathrm{AsF}}_6$ is calculated using the self-consistent relativistic augmented-spherical-wave method. The results are compared with earlier pseudopotential calculations. The beat pattern as observed in the de Haas–van Alphen spectrum of ${\mathrm{Hg}}_{3\mathrm{-}\mathrm{\delta }}$ ${\mathrm{AsF}}_6$ is interpreted as arising from the small spin-orbit interaction. The spin configuration of the electron states at the Fermi energy for the hypothetical commensurate structure is also reported.