Study on electronic structure and optical properties of the filled skutterudite CeFe4P12

Full-Potential Linearized Augmented Plane Wave plus local orbital method (FPLAPW +lo) calculations were performed for CeFe₄P₁₂ 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 CeFe₄P₁₂ compound has a indirect band gap: 413.41meV. 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 reflectivity spectra. Furthermore, the different optical properties have been investigated. We have studied the absorption coefficient, the electron energy loss function, the refractive index, and the extinction coefficient.