Structure and optical properties of high light output halide scintillators

David J. Singh

doi:10.1103/PhysRevB.82.155145

paper

Structure and optical properties of high light output halide scintillators

arXiv:1008.2175 · doi:10.1103/PhysRevB.82.155145

Abstract

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 BaBr $_{2}$ , BaIBr, BaCl $_{2}$ , BaF $_{2}$ , BaI $_{2}$ , BiI $_{3}$ , CaI $_{2}$ , Cs $_{2} L iY C l$ _6 $, C s B a$ _2 $B r$ _5 $, C s B a$ _2 $I$ _5 $, K$ _2 $L a B r$ _5 $, K$ _2 $L a C l$ _5 $, K$ _2 $L a I$ _5 $, L a B r$ _3 $, L a C l$ _3 $, S r B r$ _2 $, an d Y I$ _3 $. F or co m p a r i so n r es u l t s a r e p r ese n t e df or t h eo x i d e C d W O$ _4 $. W e f in d t ha tt h e T r an B l aha f u n c t i o na l g i v es g r e a tl y im p r o v e d ban d g a p s an d o pt i c a l p r o p er t i es in t hi sc l a sso f ma t er ia l s . F u r t h er m or e, w e f in d t ha t u n l ik e C d W O$ _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.

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