The Fermi Surface of Magnesium III: Local and Nonlocal Pseudopotential Band Structure Models for Magnesium

Abstract

Extensive de Haas-van Alphen cross-sectional areas and magnetoacoustic calipers for the magnesium Fermi surface were used to generate local- and nonlocal-pseudopotential model Hamiltonians. Both models yielded a good representation of the Fermi surface. Small but significant deviations from experimental data could not be eliminated using the local model, but these were eliminated with the nonlocal model. The values of the local-pseudopotential Fourier coefficients obtained were $U_{10\overline{1}0}=+0.014\mathrm{}$ Ry, $U_{0002}=+0.026\mathrm{}$ Ry, $U_{10\overline{1}1}=+0.036\mathrm{}$ Ry, and $U_{10\overline{1}2}=+0.058\mathrm{}$ Ry. The variational parameters for the nonlocal pseudopotential were the Fourier coefficients of the self-consistent ion-core potential $V\left(\mathrm{r}\right)$. The values obtained for these were $V_{10\overline{1}0}=-0.440\mathrm{}$ Ry, $V_{0002}=-0.412\mathrm{}$ Ry, $V_{10\overline{1}1}=-0.386\mathrm{}$ Ry, and $V_{10\overline{1}2}=-0.299\mathrm{}$ Ry.