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Ru:LiNbO3晶体电子结构和光学性质的第一性原理研究
引用本文:林竹,赵辉.Ru:LiNbO3晶体电子结构和光学性质的第一性原理研究[J].天津师范大学学报(自然科学版),2008,28(4):62-65.
作者姓名:林竹  赵辉
作者单位:天津师范大学物理与电子信息学院,天津300387
摘    要:对Ru:LiNbO3晶体基态的几何结构、电子结构和光学特性等进行了系统的研究.基于密度泛函理论框架下的第一性原理平面波超软赝势方法,对Ru:LiNbO2基态平衡时的几何参量、内部坐标进行了优化计算,且计算出能带结构和态密度分布,并分析了不同原子对能带结构的影响.对光学性质进行计算,得出Ru:LiNbO3的介电函数以及吸收谱,理论结果与实验符合得很好.本研究为向LiNbO3晶体中掺Ru和进行含Ru的双掺杂提供了理论依据.

关 键 词:Ru:LiNbO3  密度泛函理论  吸收谱

First-principles calculation of electronic structure and optical properties of the Ru:LiNbO3 crystal
LIN Zhu,ZHAO Hui.First-principles calculation of electronic structure and optical properties of the Ru:LiNbO3 crystal[J].Journal of Tianjin Normal University(Natural Science Edition),2008,28(4):62-65.
Authors:LIN Zhu  ZHAO Hui
Institution:(College of Physics and Electronic Information, Tianjin Normal University,Tianjin 300387, China)
Abstract:The geometry of Ru:LiNbO3 as well as its electronic structure and optical properties at the ground state are studied. By using the First-principles ultra-soft pseudo-potential approach of the plane wave based on the density functional theory, the geometric parameter and intrinsic coordinates of the geometry of Ru: LiNbO3 are optimized at the ground state. The energy band structure and density of state are calculated, and the influences of different atoms on energy band structure are analyzed. The optical properties such as dielectric function and absorption spectra are calculated and the results are in correspondence with experimental results. This research can provide theoretical basis for doping Ru in LiNhO3 and double doping with Ru.
Keywords:Ru  LiNbO3  density functional theory  absorption spectra
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