The self-consistent electron densities and the corresponding positron states are calculated for several metals and semiconductors in the local-density approximation of the density-functional formalism. The calculations are performed with the linear-muffin-tin-orbital band-structure method. The emphasis of this work is on the energy levels of the delocalized positron and the electron chemical potential which are now calculated with respect to the same potential reference. These energies determine quantities such as the positron and positronium work functions and the deformation potentials which are important parameters in slow-positron-beam experiments. The theoretical results are compared to values extracted from experiments.

• Received 1 July 1987

DOI:https://doi.org/10.1103/PhysRevB.36.7786