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

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.

preprint2010arXivOpen access
L. HuM. F. ReidC. K. DuanS. XiaM. Yin
cond-mat.mtrl-sciphysics.chem-ph
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Open access5 authors2 topics
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L. HuM. F. ReidC. K. DuanS. XiaM. Yin

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