钼酸铅晶体势参数的拟合及本征缺陷的模拟计算  

Potential parameters fitting and simulation calculation of intrinsic defects in PbMoO_4

作　　者：陈建玉[1] 张启仁[1] 刘廷禹[1] 邵泽旭[1] 濮春英[1] 

机构地区：[1]上海理工大学理学院,上海200093

出　　处：《上海理工大学学报》2007年第6期550-552,共3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);上海市教委发展基金资助项目(04EB09)

摘　　要：在已有PbWO4晶体势参数的基础上,根据势参数的可转移性,用GULP软件拟合出Pb-MoO4(PMO)晶体的势参数.利用这些参数计算了PMO的晶格生成能、本征缺陷生成能和缺陷簇的结合能.计算结果表明,V2O+-VP2b-空位对和F心是PMO晶体中的本征缺陷,并以[V2O+-VP2b-]空位对和[V2O++2e]的形式实现电荷补偿.Using the GULP program, a computer simulation has been performed to fit out the potential parameters of PbMoO4 （PMO） based on the potential parameters of PbWO4 and the transferability of potential parameters. The lattice energy, the intrinsic defects formation energies and the defects cluster binding energies are calculated. The calculation results show that the intrinsic defects in PMO should be Vo^2＋-VPb^2- pairs as well as F color centers and the [Vo^2＋-VPb^2-] pairs and [ Vo^2＋ ＋ 2el are the electricity compensate mechanism.

关 键 词：PMO 本征缺陷 模拟计算 GULP 

分 类 号：O482[理学—固体物理]