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- W2160518739 abstract "The 4f↔5d absorption and emission spectra of Ce3+-doped YAG (Y3Al5O12) are simulated with a quantum chemical ab initio embedded cluster approach applied to Ce3+ substitutional defects of D2 local symmetry. The only empirical information used is the structure of the pure host. The simulated absorption spectrum is calculated with overestimations of 2300–3300cm-1, which became 4600cm-1 in the luminescence. The three 4f→5d observed absorptions were assigned and the energies of the two remaining ones, which are hidden by the absorption of the pure host, were predicted. The lowest 5d→4f emission was found to take place from Γ5 (22A) and the next emission from Γ5 (32B3). Good absorption and emission band shapes and relative intensities are obtained. A large underestimation of the Stokes shift is found, which suggests an underestimation of the relaxation on the emitting state." @default.
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- W2160518739 date "2008-08-01" @default.
- W2160518739 modified "2023-10-02" @default.
- W2160518739 title "Ab initio calculations on the local structure and the 4f–5d absorption and emission spectra of -doped YAG" @default.
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- W2160518739 doi "https://doi.org/10.1016/j.jlumin.2007.12.027" @default.
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