Ab initio calculation of the lattice distortions induced by substitutional Ag- and Cu- impurities in alkali halide crystals

被引:9
作者
Aguado, A [1 ]
López, JM [1 ]
Alonso, JA [1 ]
机构
[1] Univ Valladolid, Fac Ciencias, Dept Fis Teor, E-47011 Valladolid, Spain
来源
PHYSICAL REVIEW B | 2000年 / 62卷 / 05期
关键词
D O I
10.1103/PhysRevB.62.3086
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
An ab initio study of the doping of alkali halide crystals (AX: A=Li, Na, K, Rb; X = F, Cl, Br, I) by ns(2) anions (Ag- and Cu-) is presented. Large active clusters with 179 ions embedded in the surrounding crystalline lattice are considered in order to describe properly the lattice relaxation induced by the introduction of substitutional impurities. In all the cases considered, the lattice distortions imply the concerted movement of several shells of neighbors. The shell displacements are smaller for the smaller anion Cu-, as expected. The study of the family of rock-salt alkali halides (excepting CsF) allows us to extract trends that might be useful at a predictive level in the study of other impurity systems. Those trends are presented and discussed in terms of simple geometric arguments.
引用
收藏
页码:3086 / 3092
页数:7
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