| EuB6的能带结构与成键及其光学常数的计算 |
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| 引用本文： | 姜骏,卞江,黎乐民.EuB6的能带结构与成键及其光学常数的计算[J].高等学校化学学报,2007,28(11):2167-2170. |
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| 作者姓名： | 姜骏 卞江 黎乐民 |
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| 作者单位： | 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 |
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| 基金项目： | 国家重点基础研究发展计划(973计划) |
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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.
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| 关 键 词： | EuB6 能带结构 介电函数 光电导率 能量损失函数 |
| 文章编号： | 0251-0790（2007）11-2167-04 |
| 收稿时间： | 2007-01-08 |
| 修稿时间： | 2007-01-08 |
Studies on the Electronic Structure and Bonding of EuB6 and Calculation of Its Optical Constants |
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| JIANG Jun,BIAN Jiang,LI Le-Min.Studies on the Electronic Structure and Bonding of EuB6 and Calculation of Its Optical Constants[J].Chemical Research In Chinese Universities,2007,28(11):2167-2170. |
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| Authors: | JIANG Jun BIAN Jiang LI Le-Min |
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| Institution: | 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 |
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| 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. |
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| Keywords: | EuB6 Band structure Dielectric function Optical conductivity Energy-loss function |
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