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光折变晶体KTa0.5Nb0.5O3光学特性的第一性原理研究
引用本文:王渊旭,王春雷,袁敏,赵明磊,钟维烈.光折变晶体KTa0.5Nb0.5O3光学特性的第一性原理研究[J].物理学报,2004,53(9):3141-3145.
作者姓名:王渊旭  王春雷  袁敏  赵明磊  钟维烈
作者单位:山东大学物理与微电子学院,济南 250100
基金项目:国家重点基础研究规划项目(批准号:G1998061408)和山东大学青年科学基 金资助的课题.
摘    要:用全电势线性缀加平面波法(FLAPW)计算了KTa0.5Nb0.5O3四方相和立方相 的光学特性,即介电函数虚部ε2(ω)、光学吸收系数I(ω)和反射率R(ω). 在四方相,介电虚部沿a,b轴,在3,7和23eV附近,分别有三个介电峰.沿c轴的三个介电峰分别位于4,8和23eV.其中4eV附近的介电峰非常尖锐而且高.从8至18eV,沿a,b ,c轴三个方向都有许多低的介电峰.通过对两相光学特性的对比分析发现铁电相KTa0.5Nb0.5O3具有更强的各向异性. 关键词: 平面波法计算 光学常量和参数 铁电体

关 键 词:平面波法计算  光学常量和参数  铁电体
文章编号:1000-3290/2004/53(09)/3141-05
收稿时间:2003-10-27

First principle study on optical properties of KTa0.5Nb0.5O3
Wang Yuan-Xu,Wang Chun-Lei,Yuan Min,Zhao Ming-Lei and Zhong Wei-Lie.First principle study on optical properties of KTa0.5Nb0.5O3[J].Acta Physica Sinica,2004,53(9):3141-3145.
Authors:Wang Yuan-Xu  Wang Chun-Lei  Yuan Min  Zhao Ming-Lei and Zhong Wei-Lie
Abstract:We have calculated the optical properties(the imaginary part of the dielectric f unction ε2(ω),the optical absorption coefficient I(ω),the reflectiv ity R(ω)) of tetragonal and cubic crystals of KTa0.5Nb0.5O3 by the full potential linearized augmented plane wave method (FLAPW).Our calcul ated tetragonal optical spectra show three big peaks around 3,7 and 23 eV along a and b separately.Along c,there are three mainly peaks at 4,8,23 eV respectively,among which the one at 4 eV is sharp and high.Comparing optical pr operties in the tetragonal and cubic phass,we concluded that the tetragonal phas e has more anisotropic optical responses.
Keywords:plane wave method calculation  optical  constants and parameter  ferroelectrics
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