| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1564048 | Computational Materials Science | 2008 | 5 Pages |
Abstract
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.
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Yanqing Shen, Zhongxiang Zhou,