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- W2039343381 abstract "The lattice structure of lightly F–-doped PbWO4 (F–:PWO) crystal is optimized within the framework of density functional theory. The lattice relaxation results demonstrate that the F– ion and two longer-bond O2– ions shift towards VPb2–, while other O2– ions and cations Pb2+ and W6+ shift outwards. By analyzing the electronic structure of lightly F–:PWO crystals, the role of the F– in F–:PWO is revealed and it can also be concluded that the two longer-bond O2– could share a hole forming a diatomic molecular ion O23–. Thus the VPb2– is completely compensated by a F– ion and a diatomic molecular ion O23–. Thus the doping of the F– ion could effectively restrict the formation of [O23––VPb–O23–] and weaken the 420 nm absorption band and improve the scintillation property of the PWO. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
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- W2039343381 date "2005-10-01" @default.
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- W2039343381 title "Ab initio lattice relaxation and compensation mechanism for the lightly fluorine doped PbWO4" @default.
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- W2039343381 doi "https://doi.org/10.1002/pssa.200520074" @default.
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