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

详细信息	查看全文 | 推荐本文 |

• 作者：Jose Gracia ; Luis Seijo ; Zoila Bar ; iar&#xe1 ; n ; Daniel Curulla ; Hans Niemansverdriet ; Wouter van Gennip
• 关键词：YAG ; e="mml160">e="text-decoration ; 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 e="mml147">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml147&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=b18380b5d1779419d856172e9eef3064" title="Click to view the MathML source" alt="Click to view the MathML source">4f↔5d absorption and emission spectra of e="mml148">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml148&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=f57bab672119b01844f4b1b131ef90ee" title="Click to view the MathML source" alt="Click to view the MathML source">Ce³⁺-doped YAG e="mml149">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml149&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=177577b9fbb13dffec894065c8d7bc48" title="Click to view the MathML source" alt="Click to view the MathML source">(Y₃Al₅O₁₂) are simulated with a quantum chemical ab initio embedded cluster approach applied to e="mml150">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml150&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=9a7086c89af633063f8a68cd752f1a06" title="Click to view the MathML source" alt="Click to view the MathML source">Ce³⁺ substitutional defects of e="mml151">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml151&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=8c41fce36feaf2f4f4270147f6d1eca1" title="Click to view the MathML source" alt="Click to view the MathML source">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–e="mml152">ef="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml152&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=50d956f835eb4c1bc9f68dddce6cd6c5">encedirect.com/cache/MiamiImageURL/B6TJH-4RC6RFD-4-2G/0?wchp=dGLbVzb-zSkzV" alt="View the MathML source" title="View the MathML source" align="absbottom" border="0" height=15 width="69"/>, which became e="mml153">ef="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml153&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=3df32f02c4ba8d0f55c62d2caa530573">encedirect.com/cache/MiamiImageURL/B6TJH-4RC6RFD-4-2H/0?wchp=dGLbVzb-zSkzV" alt="View the MathML source" title="View the MathML source" align="absbottom" border="0" height=15 width="70"/> in the luminescence. The three e="mml154">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml154&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=8d12b43df24b594352a486ea3c7003dc" title="Click to view the MathML source" alt="Click to view the MathML source">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 e="mml155">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml155&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=8ba5428f9deb50a20a81b0f69a52c798" title="Click to view the MathML source" alt="Click to view the MathML source">5d→4f emission was found to take place from e="mml156">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml156&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=aa87f918c8c374a28f9d0e7f304fcf7d" title="Click to view the MathML source" alt="Click to view the MathML source">Γ₅ (e="mml157">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml157&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=e945af19d148bc255d3cbfd14ebe76ab" title="Click to view the MathML source" alt="Click to view the MathML source">2²A) and the next emission from e="mml158">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml158&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=976c74494a8979ce82f7b25889b78df8" title="Click to view the MathML source" alt="Click to view the MathML source">Γ₅ (e="mml159">e="text-decoration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TJH-4RC6RFD-4&_mathId=mml159&_user=1067359&_cdi=5311&_rdoc=3&_acct=C000050221&_version=1&_userid=10&md5=c1832ae6e0828d6b48d0508deb5498a4" title="Click to view the MathML source" alt="Click to view the MathML source">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.