Lattice distortions around a Tl+ impurity in NaI:Tl+ and CsI:Tl+ scintillators: An ab initio study involving large active clusters

Andrés Aguado, Andrés Ayuela, José M. López, and Julio A. Alonso
Phys. Rev. B 58, 11964 – Published 1 November 1998
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Abstract

Ab 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 Tl+ 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.

  • Received 21 April 1998

DOI:https://doi.org/10.1103/PhysRevB.58.11964

©1998 American Physical Society

Authors & Affiliations

Andrés Aguado

  • Departamento de Física Teórica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid, Spain

Andrés Ayuela

  • Laboratory of Physics, Helsinki University of Technology, 02015 Espoo, Finland

José M. López and Julio A. Alonso

  • Departamento de Física Teórica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid, Spain

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Vol. 58, Iss. 18 — 1 November 1998

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