利用密度泛函理论研究B位阳离子对KTN晶体表面性质的影响  

The Study of the Effect of B-Cations on the Properties of KTN Surface Based on DFT

作　　者：王鑫[1] 孙洪国[2] 

机构地区：[1]吉林警察学院,吉林长春130117 [2]中国科学院长春应用化学研究所,吉林长春130022

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2014年第6期715-718,共4页Journal of Inner Mongolia Normal University(Natural Science Edition)

基　　金：黑龙江省杰出青年科学基金资助项目(JC200710)

摘　　要：利用基于密度泛函理论的第一性原理计算方法,建立相应的模型分别研究B位不同Ta离子和Nb离子比例的KTaxNb1-xO3(x=0.25,0.50,0.75)晶体(100)表面的结构、弹性常数和介电函数.计算结果表明,B位阳离子替代会对KTN晶体表面的性质产生影响,并可实现一定范围内的调控.Going forward,surface models in dealing with KTaxNb1-xO3（x=0.25,0.50,0.75）to study similarities and differences with the physical properties such as elastic constants of these surfaces using by first principles based on Density Functional Theory （DFT）.These in turn make the properties vary with the B cations concentration and orientation.The results indicate that the B cations in KTN crystal have great impact on the surface properties,and these properties can be regulated in a certain range.The calcu—lated results can provide reference data for the preparation of optical functional thin films and devices in the future.

关 键 词：钽铌酸钾 密度泛函理论 能带 态密度 弹性常数 介电函数 

分 类 号：O731[理学—晶体学]