Ab initio calculations on the local structure and the 4f–5d absorption and emission spectra of Ce³⁺-doped YAG

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• 作者：Jose Gracia ; Luis Seijo ; Zoila Bar ; iará ; n ; Daniel Curulla ; Hans Niemansverdriet ; Wouter van Gennip
• 关键词：YAG ; none ; color ; black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml160&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=7235abbd84c5f88f9d847089ea8c2
• 刊名：Journal of Luminescence
• 出版年：2008
• 期刊代码：54_00222313
• 类别：ch
• 出版时间：August 2008
• 卷：128
• 期：8
• 页码：1248-1254
• 文件大小：589 K

摘要

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–, which became 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.