The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3 crystal

被引：2
|
作者：
Shen, Yanqing [1 ]
Zhou, Zhongxiang [1 ]
机构：
[1] Harbin Inst Technol, Dept Phys, Harbin 150001, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 41卷 / 04期
关键词：
density functional theory; KTa1/2Nb1/2O3; reflectivity; refractive index; extinction coefficient; optical conductivity;
D O I：
10.1016/j.commatsci.2007.05.020
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The effect of B site cations on the optical properties of paraelectric solid solution KTa1/2Nb1/2O3 crystal has been studied by means of density functional theory. Three arrangements of B site cations are presented. The optimized lattice parameters are in good agreement with the experimental values. Reflectivity, refractive index and optical conductivity are investigated. The calculated optical properties are very close to the results of other researchers. It is found that the B site cations ordering obviously influences the optical properties of KTN crystal. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：542 / 546
页数：5
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