高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

EuB6的能带结构与成键及其光学常数的计算

姜骏, 卞江, 黎乐民   

  1. 北京分子科学国家实验室, 稀土材料化学及应用国家重点实验室, 北京大学化学与分子工程学院, 北京 100871
  • 收稿日期:2007-01-08 修回日期:1900-01-01 出版日期:2007-11-10 发布日期:2007-11-10
  • 通讯作者: 黎乐民

Studies on the Electronic Structure and Bonding of EuB6 and Calculation of Its Optical Constants

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 & Molecular Engineering, Peking University, Beijing 100871, China
  • Received:2007-01-08 Revised:1900-01-01 Online:2007-11-10 Published:2007-11-10
  • Contact: LI Le-Min

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摘要： 采用密度泛函方法研究了EuB6的电子结构, 得到高精度能带结构和态密度分布信息; 分析成键情况, 从原子间轨道相互作用的角度说明EuB6能带结构的特征及其半金属性质. 计算出EuB6的介电函数、反射率、光电导率和能量损失函数谱等, 与实验结果一致, 表明了能带计算获得的电子结构信息的可靠性.

关键词: EuB6, 能带结构, 介电函数, 光电导率, 能量损失函数

Abstract: The electronic structure of EuB6 was studied by means of density functional method. The information of energy band structure and density of states were obtained with a higher accuracy. The bonding in EuB6 solid was studied, and the characteristics of its energy band structure and semi-metallic property were clarified based on the analysis of the orbital interaction among atoms. The dielectric function, reflectivity, optical conductivity and energy-loss function spectra were calculated. The results are in good agreement with the experiments, showing the reliability of the electronic structure information obtained by energy band calculations.

Key words: EuB6, Band structure, Dielectric function, Optical conductivity , Energy-loss function

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