Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1788931 | Current Applied Physics | 2010 | 4 Pages |
Abstract
The existing forms of the impurity Nb5+ in the Nb5+:PbWO4 (PWO) crystals are simulated by computer technology. The possible various kinds of defects in the Nb5+:PWO crystals are also simulated. By analyzing the calculation results of defect formation energies and binding energies, the optimal substitution positions of the Nb5+ ions and the charge compensating mechanism [Nbw-+VO2++Nbw-] in the Nb5+:PWO crystals were obtained. The electronic structures for Nb5+:PWO were calculated with density functional theory code CASTEP. It shows that the doping of Nb5+ ions could suppress the 350Â nm absorption band.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Teng Chen, Kaiyu Xu, Dongli Shi, Mingjie Wang, Tingyu Liu,