摘要
加计算为 ThFe <SUB>4</SUB 被执行的本地轨道的方法(FPLAPW +lo ) 的完整潜力的线性化的扩充飞机波浪 > 在充满的 skutterudite 的 P <SUB>12</SUB> 以便调查光性质并且显示出不同光转变的起源。乐队差距为 ThFe <SUB>4</SUB 是间接的，这被发现 > P <SUB>12</SUB> 。然后，不同转变山峰的贡献从绝缘的功能的想象的部分被分析。与最近的试验性的期望相对照，我们的计算在对试验性的思考系列和 ∈
<SUB>1</SUB>(ω) 光谱的好同意。
Full-PotentiaJ Linearized Augmented Plane Wave plus locaJ orbital method （FPLAPW ＋10） calculations are performed for ThFe4P12 in the filled skutterudite in order to investigate the optical properties and to show the origin of the different optical transitions. It is found that the band gap is indirect for ThFe4P12. Then the contributions of the different transition peaks are analyzed from the imaginary part of the dielectric function. In contrast to recent experimental expectations, our calculations are in good agreement with experimental reflection spectra and ε1 （ω） spectrum.
基金
The project supported by the Natural Science Foundation of Hubei Province under Grant No.2003ABA004
关键词
第一原则算法
方钴矿
光学
光子
first-principle calculation, filled skutterudite, optical properties
