Crystalline cluster model for ionic solids: NaCl

Abstract

A crystalline cluster model for ionic crystals is presented, in the large context of the self-consistent-field multiple-scattering method, by imposing that the cluster potential has the same features as the crystal potential. The model is particularly investigated with respect to NaCl, and the results are compared with those of a conventional cluster calculation. It is seen that the main features of the electronic structure emerge from the occupied cluster states and the obtained results of our model provide a good interpretation of experimentally observed properties, e.g., the experimental one-electron spectrum.