磷酸镓晶体物理性质及本征点缺陷的研究  

Study on Physical Properties and Intrinsic Defects in GaPO_4 Crystal

作　　者：李妍[1] 刘廷禹[1] 赵朝珍[1] 

机构地区：[1]上海理工大学理学院,上海200093

出　　处：《人工晶体学报》2012年第5期1366-1370,共5页Journal of Synthetic Crystals

摘　　要：本文运用晶格动力学软件GULP模拟计算了磷酸镓晶体的物理性质和本征点缺陷。利用弛豫拟合技术,根据晶体结构和部分物理性质数据拟合了GaPO4晶体中离子间的相互作用势,利用拟合好的势参数计算得到的结果与实验结果吻合得很好。在此基础上计算理想GaPO4晶体的力学和热学性质,并计算晶体本征缺陷的形成能,结果表明氧空位和氧的弗伦克尔缺陷在晶体中较易出现,而镓的弗伦克尔缺陷则是晶体中最容易形成的缺陷类型。A computer simulation had been performed to investigate physical properties and intrinsic defects in GaPO4 crystal using the GULP software.The interionic potentials used for GaPO4 have been obtained by the relaxed fitting strategy using the crystallographic date and the partial crystal properties.The calculated results using the potential parameters are well coincided with the experimental results.On the basis of it,the mechanical properties,thermal properties and defect formation energies have been obtained.The calculated results indicate that the oxygen vacancy and oxygen Frenkel disorders are easily formed,but the gallium Frenkel disorders are the main intrinsic defects in GaPO4 crystal.

关 键 词：磷酸镓晶体 相互作用势 本征缺陷 形成能 

分 类 号：O771[理学—晶体学]