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arXiv · 1011.1709

Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations

L. Hu·M. F. Reid·C. K. Duan·S. Xia·M. Yin
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Abstract

A simple method for constructing effective Hamiltonians for the 4fN and 4fN-15d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented. The method is demonstrated by deriving crystal-field and spin-orbit parameters for Ce3+ ions doped in LiYF4, Cs2NaYCl6, CaF2, KY3F10 and YAG host crystals from quantum chemical calculations based on the DV-Xα method. Good agreement between calculated and fitted values of the crystal-field parameters is obtained. The method can be used to calculate parameters even for low-symmetry sites where there are more parameters than energy levels.

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L. Hu, M. F. Reid, C. K. Duan, S. Xia, M. Yin. 2010-12-08. Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations. https://doi.org/10.1088/0953-8984%2F23%2F4%2F045501

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