2024-03-29T12:46:25Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/25082021-09-13T09:23:59Zcom_10324_1159com_10324_931com_10324_894col_10324_1310
Aguado Rodríguez, Andrés
Ayuela Fernández, Andrés
López Rodríguez, José Manuel
Alonso Martín, Julio Alfonso
2013-03-15T23:26:41Z
2013-03-15T23:26:41Z
1998
Physical Review B, v. 58, n. 18 (1998) p. 11964-11969
http://uvadoc.uva.es/handle/10324/2508
10.1103/PhysRevB.58.11964
11964
18
11969
Physical Review B
58
Producción Científica
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.
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The American Physical Society
info:eu-repo/semantics/restrictedAccess
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Física
Lattice distortions around a Tl(+) impurity in NaI:Tl(+) and CsI:Tl(+) scintillators: An ab initio study involving large active clusters
info:eu-repo/semantics/article
http://link.aps.org/doi/10.1103/PhysRevB.58.11964
SI