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Producción CientíficaAb initio perturbed ion cluster-in-the-lattice calculations of the impurity centers NaI:Tl(+) and CsI:Tl(+) arepresented. We study several active clusters of increasing complexity and show that the lattice relaxation aroundthe Tl1 impurity implies the concerted movement of several shells of neighbors. The results also reveal theimportance of considering a set of ions that can respond to the geometrical displacements of the inner shells byadapting self-consistently their wave functions. Comparison with other calculations involving comparativelysmall active clusters serves to assert the significance of our conclusions. Contact with experiment is made bycalculating absorption energies. These are in excellent agreement with the experimental data for the mostrealistic active clusters considered

physical review. b, condensed matter

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Lattice distortions around aTl+impurity inNaI: