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.
基金
国家自然科学基金(50572100)
中国科学院知识创新工程资助
关键词
3C-SIC
全势缀加平面波
能带结构
光学函数
3C-SiC
full potential linearized augmented plane waves （FPLAPW）
band structure
optical function
