RT info:eu-repo/semantics/article
T1 Ab initio calculation of the lattice distortions induced by substitutional Ag^- and Cu^- impurities in alkali halide crystals
A1 Aguado Rodríguez, Andrés
A1 López Rodríguez, José Manuel
A1 Alonso Martín, Julio Alfonso
K1 Cristalografía
AB An ab initio study of the doping of alkali halide crystals (AX: A=Li, Na, K, Rb; X = F, Cl, Br, I) by ns^2anions (Ag^- and Cu^-) is presented. Large active clusters with 179 ions embedded in the surrounding crystallinelattice are considered in order to describe properly the lattice relaxation induced by the introduction ofsubstitutional impurities. In all the cases considered, the lattice distortions imply the concerted movement ofseveral shells of neighbors. The shell displacements are smaller for the smaller anion Cu^-, as expected. Thestudy of the family of rock-salt alkali halides (excepting CsF) allows us to extract trends that might be usefulat a predictive level in the study of other impurity systems. Those trends are presented and discussed in termsof simple geometric arguments.
YR 2000
FD 2000
LK http://uvadoc.uva.es/handle/10324/2510
UL http://uvadoc.uva.es/handle/10324/2510
LA eng
NO Physical Review B v 62, n. 5, (2000) p. 3086-3092
NO Producción Científica
DS UVaDOC
RD 27-dic-2024