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Producción CientíficaAn 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

physical review. b, condensed matter

<i>Ab initio</i>calculation of the lattice distortions induced by substitutional<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Ag</mml:mi></mml:mrow><mml:mrow><mml:mi>−</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mi>−</mml:mi></mml:…

Ab initiocalculation of the lattice distortions induced by substitutionalAg−andCu−