科研之友
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摘要
Geometry optimization and wave function-based complete-active-space self-consistent field-embedded cluster calculations have been performed for a series of Ce3+-doped fluoride compounds (CaF2, YF3, LaF3, KMgF3, LiYF4, K2YF5, and KY3F10) to investigate local coordination structures, crystal field parameters, and 5d(1) energy-level structures of doping Ce3+ ions. The crystal-field parameters of Ce3+ are extracted from the calculated energies and wave functions. The calculated crystal-field parameters and 5d(1) energy-level structures show excellent consistency with the experimental results. Our calculations show that the onset of 4f -> 5d absorption, which is important in phosphors and scintillators, can be well-predicted. Apart from that, the distortion of local structure due to doping, the wave functions, and the crystal-field parameters of 4f(1) and 5d(1) states of Ce3+ in the obtained by fitting empirical crystal-field Hamiltonian to experimental data but are required by some detailed theoretical analysis, such as the calculation of transition intensities and hyperfine splittings. The obtained crystal-field parameters of Ce3+ may also be useful for other lanthanide ions in the same hosts.
