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Title: Lattice distortions around a Tl(+) impurity in NaI:Tl(+) and CsI:Tl(+) scintillators: An ab initio study involving large active clusters
Authors: Aguado, Andrés
Ayuela, Andrés
López, José Manuel
Alonso Martín, Julio Alfonso
Issue Date: 1998
Publisher: The American Physical Society
Description: Producción Científica
Citation: Physical Review B, v. 58, n. 18 (1998) p. 11964-11969
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 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.
Keywords: Física
Peer Review: SI
DOI: 10.1103/PhysRevB.58.11964
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Rights Owner: © Todos los derechos reservados
Language: eng
Rights: info:eu-repo/semantics/restrictedAccess
Appears in Collections:DEP33 - Artículos de revista

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