Physics – Condensed Matter – Materials Science
Scientific paper
2000-03-08
Phys. Rev. B, 62 (2000) 3086.
Physics
Condensed Matter
Materials Science
LaTeX file. 8 pages, 3 EPS pictures. New version contains calculations of the energy of formation of the defects with model cl
Scientific paper
10.1103/PhysRevB.62.3086
An ab initio study of the doping of alkali halide crystals (AX: A = Li, Na, K, Rb; X = F, Cl, Br, I) by ns2 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.
Aguado Andrés
Alonso Julio A.
López José M.
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