3C-SiC的能带结构和光学函数的第一性原理计算  

First-principal calculations of band structure and optical functions of 3C-SiC

作　　者：徐彭寿[1] 谢长坤[1] 潘海斌[1] 徐法强[1] 

机构地区：[1]中国科学技术大学国家同步辐射实验室,安徽合肥230029

出　　处：《中国科学技术大学学报》2006年第9期1001-1004,共4页JUSTC

基　　金：国家自然科学基金(50572100);中国科学院知识创新工程资助

摘　　要：利用从头计算的全势缀加平面波理论方法研究了3C-SiC的能带结构和基本的光学函数,得到了Si、C分波态密度和能带结构.介电函数的虚部由能带结构的计算直接得到.经带隙校正后,由Kramers-Kronic(K-K)色散关系计算了介电函数的实部.由得到的介电函数计算了折射率、消光系数和反射率.经比较,计算的结果与已有的实验数据基本相符.The band structure and optical functions of 3C-SiC were studied by a full potential linearized augmented plane waves （FPLAPW） method. The partial density of states （DOS） of Si and C atoms as well as the band structure of 3C-SiC were presented. The imaginary part of the dielectric function was obtained directly from the band structure calculation. With band gap correction, the real part of the dielectric function was derived from the imaginary part by Kramers-Kronig （K-K） dispersion relationship. The refractive index, extinction coefficient and reflectivity were calculated from the obtained dielectric function. The calculated results are in agreement with the experiments.

关 键 词：3C-SIC 全势缀加平面波 能带结构 光学函数 

分 类 号：O472.3[理学—半导体物理] O481.1[理学—物理]