Effective-Hamiltonian parameters for \emph{ab initio} energy-level calculations of SrCl2_{2}:Yb2+^{2+} and CsCaBr3_{3}:Yb2+^{2+}

preprint2013arXivOpen access

Abstract

Calculated energy levels from recent \emph{ab initio} studies of the electronic structure of SrCl2_{2}:Yb2+^{2+} and CsCaBr3_{3}:Yb2+^{2+} are fitted with a semi-empirical "crystal-field" Hamiltonian, which acts within the model space 4f14+4f135d+4f136s4f^{14} + 4f^{13}5d + 4f^{13}6s. Parameters are obtained for the minima of the potential-energy curves for each energy level and also for a range of anion-cation separations. The parameters are compared with published results parameters fitted to experimental data and to atomic calculations. The states with significant 4f136s4f^{13}6s character give a good approximation of the impurity-trapped exciton states that appear in the \emph{ab initio} calculations.

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