The Electronic Structures and Optical Properties of Substituted Rare-Earth Manganite Tb_(1−x)Yb_(x)MnO_(3)  

作　　者：CAI Lu-Gang LIU Fa-Min ZHONG Wen-Wu ZHANG Dian 蔡鲁刚;刘发民;钟文武;张电(School of Physics and Nuclear Energy Engineering,Key Laboratory of Micro-nano Measurement-Manipulation and Physics,Beihang University,Beijing 100191)

机构地区：[1]School of Physics and Nuclear Energy Engineering,Key Laboratory of Micro-nano Measurement-Manipulation and Physics,Beihang University,Beijing 100191

出　　处：《Chinese Physics Letters》2013年第5期52-55,共4页中国物理快报（英文版）

摘　　要：The electronic structures and optical properties of Tb_(1−x)Yb_(x)MnO_(3) as a function of Yb element content x are investigated by employing the first-principles method. The calculation results indicate that the electronic states associated with the Yb element are dominated gradually and the inner electronic states move to the lower energy level with the increasing x. The dielectric function and other optical properties of Tb_(1−x)Yb_(x)MnO_(3) such as the reflectance spectra are obtained and the results indicate that the static dielectric function reaches a maximum at about x=0.75, while the fitting expression predicts a maximum when x=0.69. In addition, it is found that one peak appearing at about 3.60 eV in the reflectance spectra of TbMnO_(3) is driven to shift linearly towards higher energy level with the increasing x. However, another peak at about 29.63 eV moves nonlinearly in the same situation.

关 键 词：method dielectric element 

分 类 号：O62[理学—有机化学]