Title :
Study on electronic structure and optical properties of the filled skutterudite CeFe4P12
Author :
Cheng, Zheng Ze ; Wang, Jiu-Yun ; Liu, Yang
Author_Institution :
Sch. of Electron. & Inf. Eng., Xianning Univ., Xianning, China
Abstract :
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.
Keywords :
APW calculations; ab initio calculations; absorption coefficients; cerium compounds; dielectric function; energy gap; energy loss of particles; extinction coefficients; iron compounds; orbital calculations; reflectivity; refractive index; skutterudites; CeFe4P12; absorption coefficient; dielectric function; electron energy loss function; electronic structure; extinction coefficient; filled skutterudite; first-principles calculations; full-potential linearized augmented plane wave-local orbital method; indirect band gap; optical properties; optical transitions; reflectivity spectra; refractive index; Dielectrics; Electron optics; Iron; Optical imaging; Optical reflection; Optical refraction; Optical variables control; Filled skutterudite; First-principles; Optical properties;
Conference_Titel :
Consumer Electronics, Communications and Networks (CECNet), 2012 2nd International Conference on
Conference_Location :
Yichang
Print_ISBN :
978-1-4577-1414-6
DOI :
10.1109/CECNet.2012.6201597
