EuB6的光电导率和能量损失函数谱的理论指认.pdf

理化学学报(Wuli Huaxue Xuebao) January A cta Phys. Chim. Sin., 2008, 24(1) ：1-7 1 [Article] EuB6 的光电导率和能量损失函数谱的理论指认 骏 卞 江 黎乐民 (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) 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. 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： EuB ; 光电导率; 能量损失函数; 谱指认 6 中图分类号： O641 Theoretical Assignments of the Optical Conductivity and Energy loss Function Spectra of EuB6 JIANG Jun BIAN Jiang LI Le Min (Beiji ng National Laboratory of Molecular Sciences, State Key Laboratory of Rare Earth Materials Chemistry and App lications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China) 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 邛 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 func