Relativistic Band Structure and Fermi Surface of Thallium. I

Abstract

The band structure and Fermi surface of thallium are calculated using a relativistic modification of the orthogonalized-plane-wave formalism. The calculation is done completely in terms of the appropriate relativistic core and conduction-band wave functions. Values of the spin-induced gaps and the energy levels at the symmetry points are given explicitly, while the entire band structure along lines of symmetry is presented in graphical form. The Fermi surface is described, with theoretical dimensions being given for directions of high symmetry.