Ⅱ-Ⅵ族化合物原子间两体势的第一性原理研究  

A First-Principles Study on the interatomic potentials of Ⅱ-Ⅵ compounds

作　　者：杨媛媛[1] 王新强[1] 赵传波[1] 

机构地区：[1]重庆大学数理学院物理系,重庆400044

出　　处：《原子与分子物理学报》2008年第2期281-286,共6页Journal of Atomic and Molecular Physics

基　　金：教育部归国留学人员基金资助项目(20050465);国家自然科学基金(60604007)

摘　　要：本文采用基于第一性原理的Hartree-Fork(HF)方法和密度泛函理论(DFT)计算了CdS、CdSe、CdTe、HgTe等Ⅱ-Ⅵ族化合物的两体相互作用势,并与实验数据进行了比较.分析了计算中基组对计算结果的影响,以及各种近似方法的优缺点.采用Lennard-Jones势、Born-Mayer势和Morse势函数分别对势能值进行拟合,结果表明采用Morse势拟合的势能曲线与计算结果符合最好,说明普遍应用于共价分子的Morse势也同样适用于对Ⅱ-Ⅵ族二聚体的两体势描述.The interatomic potentials of Ⅱ-Ⅵ compounds CdS、CdSe、CdTe、HgTe were calculated with Hartree-Fork（HF）method and density functional theory（DFT）based on first-principles and compared with the experimental data.The influence of the basis sets to the calculation results and the merit and dismerit of various approximate methods are analyzed.Lennard-Jones potential、Born-Mayer potential and Morse potential are used to fit the potential energy curve.The results show that potential curve fitted by Morse potential is the best,so Morse potential applied in covalent molecules is also suitable for the dimers ofⅡ-Ⅵ compounds.

关 键 词：Ⅱ-Ⅵ族化合物 原子间作用势 第一性原理 

分 类 号：O562.4[理学—原子与分子物理]