高光输出卤化物晶体的结构和光学特性
Structure and optical properties of high light output halide scintillators
摘要：
基于第一性原理计算，介绍了几种高光输出卤化物光吸收器及其相关材料的结构和光学性质。光学性质是基于Engel-Vosko广义梯度近似和最近开发的密度泛函的Tran和Blaha。所研究的材料是BaBr $_2$、BaIBr、BaCl $_2$、BaF $_2$、BaI $_2$、BiI $_3$、CaI $_2$，Cs $_2LiYCl$ _6 $, CsBa$ _2 $Br$ _5 PDMATHABMP_2 $I$ _5 $, K$ _2 $LaBr$ _5 PDMATHABMS_2 $LaCl$ _5 PDMATHABMV_2 $LaI$ _5 $, LaBr$ _3 $, LaCl$ _3 $, SrBr$ _2 $, and YI$ _3 $. For comparison results are presented for the oxide CdWO$ _4 $. We find that the Tran Blaha functional gives greatly improved band gaps and optical properties in this class of materials. Furthermore, we find that unlike CdWO$ _4$，从光学观点来看，这些卤化物中的大多数是高度各向同性的，即使在许多情况下晶体结构和其它性质不是。这一普遍结果在卤化物化学方面是合理的。陶瓷卤化物制冷剂的发展的影响进行了讨论。
英文摘要：
Structural and optical properties of several high light output halide scintillators and closely related materials are presented based on first principles calculations. The optical properties are based on the Engel-Vosko generalized gradient approximation and the recently developed density functional of Tran and Blaha. The materials investigated are BaBr$_2$, BaIBr, BaCl$_2$, BaF$_2$, BaI$_2$, BiI$_3$, CaI$_2$, Cs$_2LiYCl$_6$, CsBa$_2$Br$_5$, CsBa$_2$I$_5$, K$_2$LaBr$_5$, K$_2$LaCl$_5$,K$_2$LaI$_5$, LaBr$_3$, LaCl$_3$, SrBr$_2$, and YI$_3$. For comparison results are presented for the oxide 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 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.
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