title: Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations.
abstract: 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 Ce(3 + ) ions doped in LiYF(4), Cs(2)NaYCl(6), CaF(2), KY(3)F(10) 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.
authors.affiliation: Department of Physics, University of Science and Technology of China, Hefei 230026, People's Republic of China.
authors.forename: Liusen
authors.initials: L
authors.lastname: Hu
authors.forename: Michael F
authors.initials: MF
authors.lastname: Reid
authors.forename: Chang-Kui
authors.initials: CK
authors.lastname: Duan
authors.forename: Shangda
authors.initials: S
authors.lastname: Xia
authors.forename: Min
authors.initials: M
authors.lastname: Yin