钨酸钡晶体本征点缺陷的模拟计算  

Simulation of the Intrinsic Defects in BaWO_4 Crystal

作　　者：应杏娟[1] 杨齐[1] 

机构地区：[1]上海理工大学,上海200093

出　　处：《人工晶体学报》2010年第2期520-523,共4页Journal of Synthetic Crystals

基　　金：上海市重点学科项目第三期(S30502);上海市现代光学系统重点实验室项目

摘　　要：本文利用晶格动力学软件GULP模拟计算了钨酸钡晶体的本征点缺陷,首先利用驰豫拟合的方法得到离子之间的相互作用势,利用这些相互作用势计算得到的结果与实验结果吻合得很好,在此基础上计算晶体本征缺陷的生成能,通过对本征点缺陷生成能的分析得到以下结论:钨酸钡晶体内V2O+的数量要大于V2Ba-的数量;钨酸钡晶体内缺陷态主要以V2Ba--V2O+空位对和F色心形式存在。A computer simulation had been performed to investigate the intrinsic defects in BaWO4 crystal using the GULP software.The potential parameters were obtained using ＂relax＂ method.The calculated results using the potential parameters are well coincided with the experimental results.The defect formation energies have been obtained.The calculated results indicate that the amount of the oxygen vacancies is larger than the amount of the Ba vacancies and the defect pair of V2-Ba-V2＋O and F color centers are the main intrinsic defects in BaWO4 crystal.

关 键 词：钨酸钡晶体 本征缺陷 模拟计算 

分 类 号：O614.231[理学—无机化学]