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- W2236286511 abstract "The electronic structures, dielectric functions, complex refractive indices and absorption spectra for a perfect PbWO4 (PWO) crystal and the PWO crystals containing lead vacancy VPb2− have been calculated using a full-potential (linearized) augmented plane-wave (LAPW) + local orbitals (LO) method with the lattice structure optimized. The peaks of the absorption spectra corresponding to the electronic transitions have been studied. The calculated results indicate that the absorption band of the perfect PWO crystal does not occur in the visible region. However, the PWO crystal containing VPb2− has two additional absorption bands in this region. The two bands can be well decomposed into four gaussian-shape bands peaking at 350 nm, 405 nm, 550 nm and 670 nm, respectively, which coincide well with the 350 nm, 420 nm, 550 nm and 680 nm absorption bands measured in PWO crystals. Therefore, it can be concluded that the 350 nm, 420 nm, 550 nm and 680 nm absorption bands are related to the existence of VPb2− in the PWO crystal." @default.
- W2236286511 created "2016-06-24" @default.
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- W2236286511 date "2005-01-27" @default.
- W2236286511 modified "2023-09-23" @default.
- W2236286511 title "First-Principles Studies on the Electronic Structures and Optical Properties for the PbWO 4 Crystal Containing V Pb 2−" @default.
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- W2236286511 doi "https://doi.org/10.1088/0256-307x/22/2/048" @default.
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