Ab initioself-consistent calculation of ground-state properties, Wannier functions and electronic structure of TlCl

Abstract

We present the first self-consistent, relativistic, ab initio calculation of the electronic structure, density of states, equilibrium lattice constant, cohesive energy, and compressibility of TlCl, as an example of a semiconductor with high atomic number and high ionicity. Our method is based on the Kohn scheme for the calculation of approximate Wannier functions applied in the frame of the local density functional formalism. The calculated eigenvalues of the LDF one-particle equation are improved by the self-energy corrections, which turn out to be small enough to allow a perturbational treatment. The resulting band structure and density of states are discussed in comparison with photoemission data. Both band structure and ground-state properties are in satisfactory agreement with experiment.