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arxiv: 1307.5953 · v2 · pith:5D3H5PMLnew · submitted 2013-07-23 · ❄️ cond-mat.mtrl-sci · physics.chem-ph

Effective-Hamiltonian parameters for ab initio energy-level calculations of SrCl₂:Yb²⁺ and CsCaBr₃:Yb²⁺

classification ❄️ cond-mat.mtrl-sci physics.chem-ph
keywords parameterscalculationsemphinitiocscabrenergyfittedsrcl
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Calculated energy levels from recent \emph{ab initio} studies of the electronic structure of SrCl$_{2}$:Yb$^{2+}$ and CsCaBr$_{3}$: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 results parameters fitted to experimental data and to atomic calculations. The states with significant $4f^{13}6s$ character give a good approximation of the impurity-trapped exciton states that appear in the \emph{ab initio} calculations.

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