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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/s11938-006-0038-z

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1432-2234

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Ab initio theoretical study of luminescence proper

Authors: José Luis Pascual Zoila Barandiarán Luis Seijo
Publish Date: 2011/02/04
Volume: 129, Issue: 3-5, Pages: 545-554
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Abstract

Ab initio embedded cluster calculations have been performed on hboxPr3+doped hboxLu 2hboxO 3 in order to investigate the mechanism responsible for the highly efficient 3P 0rightarrow1D 2 nonradiative relaxation experimentally observed hboxPrO 69 embedded clusters representing the C 2 and S 6 substitutional sites of Pr3+Lu2O3 have been studied using wave functionbased methods It is found that an outward relaxation of the first coordination sphere around the impurity takes place upon doping At the relaxed geometry of the lowest spin triplet 4f5d state all the 4f5d states lie much higher in energy than all 4f 2 states except the 1S multiplet This result is in opposition to the interpretation of intersystem crossing through a lowlying 4f5d excited state of Pr3+ as the mechanism for the fast nonradiative 3 P 0 → 1 D 2 relaxation proposed in the literature Absorption to the lowest spin triplet 4f5d state is calculated to be around 4800 cm−1 higher for the C 2 site than for the S 6 site supporting the assignment of bands in the excitation spectrum previously reported

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