Study on Band Structure of YbB6 and Analysis of Its Optical Conductivity Spectrum |
| |
Authors: | Jiang Bian Jiang Li Lemin |
| |
Affiliation: | Beijing National Laboratory of Molecular Sciences, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China |
| |
Abstract: | The electronic structure of YbB6 crystal was studied by means of density functional (GGA U) method.The calculations were performed by FLAPW method.The high accurate band structure was achieved.The correlation between the feature of the band structure and the Yb-B6 bonding in YbB6 was analyzed.On this basis, some optical constants of YbB6 such as reflectivity, dielectric function, optical conductivity, and energy-loss function were calculated.The results are in good agreement with the experiments.The real part of the optical conductivity spectrum and the energy-loss function spectrum were analyzed in detail.The assignments of the spectra were carried out to correlate the spectral peaks with the interband electronic transitions, which justify the reasonable part of previous empirical assignments and renew the missed or incorrect ones. |
| |
Keywords: | YbB6 band structure optical conductivity energy-loss function spectrum assignment rare earths |
本文献已被 维普 万方数据 ScienceDirect 等数据库收录! |
|