Energy Transport and Scintillation of Cerium Doped Elpasolite Cs2LiYCl6: Hybrid Density Functional Calculations

Elpasolites are a large family of halides which have recently attracted considerable interest for their potential applications in room-temperature radiation detection. Cs2LiYCl6 is one of the most widely studied elpasolite scintillators. In this paper, we will show hybrid density functional calculations on electronic structure, energetics of small electron and hole polarons and self-trapped excitons, and the excitation of luminescence centers (Ce impurities) in Cs2LiYCl6. The results provide important understanding in energy transport and scintillation mechanisms in Cs2LiYCl6 and rare-earth elpasolites in general

Ba11La4Br34: a new barium lanthanum bromide

The structure of the title compound, barium lanthanum bromide (11/4/34), can be derived from the fluorite structure. The asymmetric unit contains two Ba sites (one with site symmetry 4/m..), one La site (site symmetry 4..), one mixed-occupied Ba and La site (ratio 1:1, site symmetry m..) and six Br sites (one with site symmetry \=4.., one with 2.., one with m.., the latter being disordered over two positions with a 0.86:0.14 ratio). The fundamental building units of the structure are edge-sharing polyhedral clusters made up of Ba and La bromide clusters inter­connected to BaBr8 square prisms and BaBr10 groups