Study on Band Structure of YbB_6 and Analysis of Its Optical Conductivity Spectrum

作     者：姜骏 卞江 黎乐民 

作者机构：Beijing National Laboratory of Molecular Sciences State Key Laboratory of Rare Earth Materials Chemistry and Applications College of Chemistry and Molecular Engineering Peking University 

出 版 物：《Journal of Rare Earths》 (稀土学报（英文版）)

年 卷 期：2007年第25卷第6期

页      面：654-664页

核心收录：

学科分类：0709[理学-地质学] 0819[工学-矿业工程] 081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0708[理学-地球物理学] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：Project supported by the Ministry of Sciences and Technology of China (2006CB601104) 

主　　题：YbB6 band structure optical conductivity energy-loss function spectrum assignment rare earths 

摘      要：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.