Abstract
The existing forms of the impurity Nb 5+ in the Nb 5+:PbWO 4 (PWO) crystals are simulated by computer technology. The possible various kinds of defects in the Nb 5+:PWO crystals are also simulated. By analyzing the calculation results of defect formation energies and binding energies, the optimal substitution positions of the Nb 5+ ions and the charge compensating mechanism [ Nb w - + V O 2 + + Nb w - ] in the Nb 5+:PWO crystals were obtained. The electronic structures for Nb 5+:PWO were calculated with density functional theory code CASTEP. It shows that the doping of Nb 5+ ions could suppress the 350 nm absorption band.
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