摘要
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
