Structural and optical properties of several high light output halide scintillators and closely related materials are presented based on first-principles calculations. The optical properties are based on the Engel-Vosko generalized gradient approximation and the recently developed density functional of Tran and Blaha. The materials investigated are ${\text{BaBr}}_2$, BaIBr, ${\text{BaCl}}_2$, ${\text{BaF}}_2$, ${\text{BaI}}_2$, ${\text{BiI}}_3$, ${\text{CaI}}_2$, ${\text{Cs}}_2{\text{LiYCl}}_6$, ${\text{CsBa}}_2{\text{Br}}_5$, ${\text{CsBa}}_2{\text{I}}_5$, ${\text{K}}_2{\text{LaBr}}_5$, ${\text{K}}_2{\text{LaCl}}_5$, ${\text{K}}_2{\text{LaI}}_5$, ${\text{LaBr}}_3$, ${\text{LaCl}}_3$, ${\text{SrBr}}_2$, and ${\text{YI}}_3$. For comparison results are presented for the oxide ${\text{CdWO}}_4$. We find that the Tran Blaha functional gives greatly improved band gaps and optical properties in this class of materials. Furthermore, we find that unlike ${\text{CdWO}}_4$, most of these halides are highly isotropic from an optical point of view even though in many cases the crystal structures and other properties are not. This general result is rationalized in terms of halide chemistry. Implications for the development of ceramic halide scintillators are discussed.

• Received 12 August 2010

DOI:https://doi.org/10.1103/PhysRevB.82.155145