Author/Authors :
Chen، نويسنده , , Teng and Liu، نويسنده , , Tingyu and Zhang، نويسنده , , Qiren and Lii، نويسنده , , Fangfei and Tian، نويسنده , , Dongsheng and Zhang، نويسنده , , Xiuyan، نويسنده ,
Abstract :
The existing forms of the impurity Nb5+ ions in the Nb:PWO crystals are simulated by the computer simulation technology. The various kinds of defects and substitution reactions in the Nb:PWO crystals are also simulated. By analyzing the calculated results of defect formation energies and solution energies, the optimal positions of the Nb5+ ions and the charge compensating mechanism [NbO3+VO]+–[NbO4]− in the Nb:PWO crystals are obtained; this charge compensating mechanism change the compensating form of oxygen vacancies which relates to 350 nm absorption band, then the 350 nm absorption band is depressed.
Keywords :
Charge-compensating mechanism , GULP , Computer simulation , Doping , PbWO4
