The Effect of In3 + and Ga3 + Ions on the Band Gap of Crystals of Alkaline-Earth Fluorides: A Nonempirical Calculation

Аннотация

The results of nonempirical quantum chemical calculations of CaF₂, SrF₂, and BaF₂ crystals that were activated by In³⁺ and Ga³⁺ ions have been presented. The calculations were performed in the framework of density functional theory using the VASP software complex. The estimation of the width of the band gap of defect-free crystals have been carried out by different methods and the influence of impurity ions on the band gap width has been estimated as well as the possibility of getting rid of shallow traps by introducing an impurity of indium or gallium has been investigated.