RT info:eu-repo/semantics/article
T1 Lattice distortions around a Tl(+) impurity in NaI:Tl(+) and CsI:Tl(+) scintillators: An ab initio study involving large active clusters
A1 Aguado Rodríguez, Andrés
A1 Ayuela Fernández, Andrés
A1 López Rodríguez, José Manuel
A1 Alonso Martín, Julio Alfonso
K1 Física
AB Ab initio perturbed ion cluster-in-the-lattice calculations of the impurity centers NaI:Tl(+) and CsI:Tl(+) arepresented. We study several active clusters of increasing complexity and show that the lattice relaxation aroundthe Tl1 impurity implies the concerted movement of several shells of neighbors. The results also reveal theimportance of considering a set of ions that can respond to the geometrical displacements of the inner shells byadapting self-consistently their wave functions. Comparison with other calculations involving comparativelysmall active clusters serves to assert the significance of our conclusions. Contact with experiment is made bycalculating absorption energies. These are in excellent agreement with the experimental data for the mostrealistic active clusters considered.
PB The American Physical Society
YR 1998
FD 1998
LK http://uvadoc.uva.es/handle/10324/2508
UL http://uvadoc.uva.es/handle/10324/2508
LA eng
NO Physical Review B, v. 58, n. 18 (1998) p. 11964-11969
NO Producción Científica
DS UVaDOC
RD 24-nov-2024