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IOP Publishing, Journal of Physics: Condensed Matter, 41(25), p. 415504, 2013

DOI: 10.1088/0953-8984/25/41/415504

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Effective Hamiltonian parameters forab initioenergy-level calculations of SrCl2:Yb2+and CsCaBr3:Yb2+

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Calculated energy levels from recent ab initio studies of the electronic structure of SrCl2:Yb(2+) and CsCaBr3:Yb(2+) are fitted with a semi-empirical 'crystal-field' Hamiltonian, which acts within the model space 4f(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 parameters fitted to experimental data and to atomic calculations. The states with significant 4f(13)6s character give a good approximation to the impurity-trapped exciton states that appear in the ab initio calculations.