Self-consistent electronic structure and ground state properties of TlCl

We present the first self-consistent, relativistic, ab initio calculation of the electronic structure, equilibrium lattice constant, cohesive energy and compressibility of TlCl, as an example of a semiconductor with high atomic number and high ionicity. The theoretical approach is based on the local density-formalism. Our results explain the salient features of recent photoemission measurements and describe the ground-state properties with good accuracy.