物理化学学报 >> 2008, Vol. 24 >> Issue (01): 1-7.doi: 10.1016/S1872-1508(08)60001-7

研究论文 上一篇    下一篇

EuB6的光电导率和能量损失函数谱的理论指认

姜骏; 卞江; 黎乐民   

  1. 北京大学化学与分子工程学院, 稀土材料化学及应用国家重点实验室, 北京分子科学国家实验室, 北京 100871
  • 收稿日期:2007-09-21 修回日期:2007-10-15 发布日期:2008-01-05
  • 通讯作者: 黎乐民 E-mail:lilm@pku.edu.cn

Theoretical Assignments of the Optical Conductivity and Energy-loss Function Spectra of EuB6

JIANG Jun; BIAN Jiang; LI Le-Min   

  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, P. R. China
  • Received:2007-09-21 Revised:2007-10-15 Published:2008-01-05
  • Contact: LI Le-Min E-mail:lilm@pku.edu.cn

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摘要： 基于更高精度的能带结构计算结果, 计算EuB6的光电导率和能量损失函数谱, 结果与实验一致. 通过具体计算找出在0-40 eV能量区间内所有可能发生的能带间电子跃迁, 在第一布里渊区中发生跃迁的区域和跃迁概率, 得到了各电子跃迁的始态和末态的单电子波函数. 利用计算结果详细分析了光电导率和能量损失函数各谱峰与能带间电子跃迁的联系. 在此基础上对实验测得的谱峰作出指认, 证实了Kimura等人根据实验结果所作经验指认的合理部分, 指出其中一些不准确的指认, 并补充了他们没有考虑到的一些对谱峰有重要贡献的电子跃迁.

关键词: EuB6, 光电导率, 能量损失函数, 谱指认

Abstract: On the basis of the calculated band structure of EuB6 with a higher accuracy, the optical conductivity and energy-loss function spectra were calculated, and the results were in good agreement with the experiments. All possible interband electronic transitions, the k points in the first Brillouin zone where the transitions took place, and the transition probability were figured out through specific calculations. The wave functions of the initial and final states related to individual transitions were obtained as well. The calculated results were used to analyze, indetail, the correlation between the spectral peaks and the interband electronic transitions. On the basis of this, the experimental spectra were assigned, confirming the reasonable part of the empirical assignments given by Kimura et al. and pointing out the inaccurate part, and also supplying some electronic transitions, which made an important contribution to the spectral peaks, but had not been considered by Kimura et al.

Key words: EuB6, Optical conductivity, Energy-loss function, Spectral assignment