Cluster model for the electronics structure of point defects in SmS compounds

Abstract First we regenerate the ab initio band structure of spd states in pure SmS three-centre-Slater-Koster method, the f states being represented by a simplified periodic Anderson model. Then we study the electronic structure of such a compound containing either a samarium interstitial or a substitutional oxygen. In both cases we consider the whole cluster formed by the samarium atoms around the point defect: we calculate and discuss the “local valence transitions” in relation with recent experiments.