Ab initio study of alkaline-earth halide scintillators doped with Eu2+ ions

Abstract

The results from ab initio quantum chemical calculations for inorganic scintillators BaBrI:Eu²⁺ and BaСlI:Eu²⁺ are presented. The calculations were performed using the density functional theory and the VASP software package. Estimates are made for the band-gap width of the crystals, and for the locations of 4f- and 5d-levels of Eu²⁺ ions with respect to the valence and conduction bands, respectively, and the possibility of using a new material based on BaСlI:Eu²⁺ as a scintillator is evaluated.