The band structure and Fermi surface of magnesium

Abstract

A calculation of the band structure of magnesium metal is performed by means of the orthogonalized plane wave method, in a similar way to that done by Heine for aluminium. The various contributions to the lattice potential are carefully analyzed and computed in order to obtain a final accuracy of about 0.035 Ry, including the errors due to convergence of the secular equation. Group theory methods are used to evaluate the energy levels at points of symmetry and to test the accuracy of the numerical methods. The Fermi energy is obtained by comparison with the free-electron model. The Fermi surface is then described with emphasis on its geometrical and topographical properties to allow for direct comparison with experiment.