稀土金属Yb掺杂MgF_2电子结构和光学性质的第一性原理研究  

The Research of the First-principle Calculations of Electronic Structures and Optical Properties of the Rare Metal Yb mixed with Mg F_2

作　　者：刘云林[1] 李宗宝[1] 祝娅[1] 

机构地区：[1]铜仁学院物理与电子科学系,贵州铜仁554300

出　　处：《铜仁学院学报》2011年第1期128-131,共4页Journal of Tongren University

基　　金：贵州省教育厅自然科学基金项目(黔教科2008097和2009091号)

摘　　要：采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,研究稀土金属Yb掺杂Mg F2晶体的几何结构、电子结构和光学性质。发现Yb掺杂Mg F2晶体在导带底出现杂质能带,且掺杂后晶体在108.67nm和323.8nm两处出现较强的吸收峰,该结果与实验吻合较好。另外,通过分析得出Yb掺入扩大了F-s态且使F-s态与p态发生重叠Mg F2晶体掺杂后的优越性能主要源于Yb 4f?5d态之间的跃迁,该机理与过渡金属掺杂有本质的不同。The electronic structures and optical properties of Yb-doped MgF2 is calculated from the First-principle method. The results show that the band of Yb-4fis positioned below the conduction band and two thickness peaks of absorption spectrum that are found at 108.67nm and 323.8nm, all of which are in good agreement with experiment. Through all of that we can see that the dope of Yb enlarges F-s state, and the overlap of F-s and F-p state can also be found, All of properties are due to the transitions of 4f- 5d, which are different with transition metals doped in MgF2.

关 键 词：密度泛函理论(DFT) 稀土金属 Yb掺杂MgF2 吸收光谱 

分 类 号：O47[理学—半导体物理]