Study of point defects in alkaline-earth sulfides

The results of a computer simulation study of point defects including vacancy, interstitial, and F⁺ center in alkaline-earth sulfides are presented. The study is based on ICECAP/HADES simulation procedures and uses empirical interionic potentials obtained from the analysis of macroscopic data for these materials. The results predict the dominance of Schottky disorder and suggest that vacancy migration predominates in alkaline-earth sulfides. Furthermore, the calculated F⁺ center absorption energy is in good agreement with the experimental data deduced from the optical stimulated studies in these materials.