Calculated energy levels from recent ab initio studies of the electronic structure of SrCl2:Yb2+ and CsCaBr3:Yb 2+ are fitted with a semi-empirical 'crystal-field' Hamiltonian, which acts within the model space 4f14 + 4f135d + 4f 136s. 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 parameters fitted to experimental data and to atomic calculations. The states with significant 4f136s character give a good approximation to the impurity-trapped exciton states that appear in the ab initio calculations. © 2013 IOP Publishing Ltd.
CITATION STYLE
Salkeld, A. J., Reid, M. F., Wells, J. P. R., Sánchez-Sanz, G., Seijo, L., & Barandiarán, Z. (2013). Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+. Journal of Physics Condensed Matter, 25(41). https://doi.org/10.1088/0953-8984/25/41/415504
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