Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 23, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/23/4/045501
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Funding
- China Scholarship Council
- National Natural Science Foundation of China [11011120083, 10904139, 11074315]
- National Science Foundation of China [10874173, 11074245]
- Chinese Academy of Sciences [KJCX2-YW-M11]
- Special Foundation for Talents of Anhui Province, China [2007Z021]
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A simple method for constructing effective Hamiltonians for the 4f(N) and 4f(N-1)5d 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-X alpha 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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