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掺Nb^(5+)钨酸铅晶体的计算机模拟

Computer simulation of Nb-doping PbWO_4 crystal
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摘要 应用GULP计算软件模拟计算了掺Nb5+的PbWO4(PWO)晶体中,Nb5+可能存在的位置以及对应的各种缺陷的生成能.通过比较生成能的大小确定了Nb5+在PWO晶体中最可能的存在方式,并对其电荷补偿机制进行了分析.计算结果表明,在掺Nb5+∶PWO中,Nb5+首先占据邻近缺氧的W6+位,但不可能由F心或F+心来作为补偿,其电荷补偿形式应为[NbO3+VO]+—[NbO4]-,改变了在晶体中与350 nm吸收带有关的氧空位V2O+的电荷补偿机制,从而抑制了350nm吸收. The positions of the impurity Nb ions in crystal are simulated by computer technology. The corresponding various kinds of defects in the Nb^5 + : PWO are calculated. Comparing the calculated results, the optimal positions of the Nb^5+ ion in the Nb:PWO and the charge compensating mechanism [NbO3 + Vo] +-[NbO4]- are obtained, this charge compensating mechanism changes the compensating form of O vacancy which relates to 350 nm absorption band, so then the 350 nm absorption band is suppressed.
出处 《上海理工大学学报》 EI CAS 北大核心 2006年第6期511-514,共4页 Journal of University of Shanghai For Science and Technology
基金 上海市重点学科建设资助项目(T0501)
关键词 PBWO4晶体 掺杂 缺陷模型 计算机模拟 GULP PbWO4 crystal doping defect model computer simulation GULP
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