Study on Band Structure of YbB6 and Analysis of Its Optical Conductivity Spectrum

稀土学报(英文版), 2007, 25(6): 654-664.

^1, , ^2, , ^3,

1.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

2.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

3.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

基金项目: 国家科技攻关计划(2006CB601104)

Study on Band Structure of YbB6 and Analysis of Its Optical Conductivity Spectrum

Jiang Jun ^1, , Bian Jiang ^2, , Li Lemin ^3,

Keywords： YbB6

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.

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Study on Band Structure of YbB6 and Analysis of Its Optical Conductivity Spectrum

参考文献