物理化学学报 >> 1993, Vol. 9 >> Issue (04): 473-477.doi: 10.3866/PKU.WHXB19930410

研究论文 上一篇    下一篇

简单晶格的簇—Bethe格模型

朱宏耀; 江元生   

  1. 吉林大学理论化学研究所,长春 130023;南京大学化学系,南京 210008
  • 收稿日期:1992-01-25 修回日期:1992-05-19 发布日期:1993-08-15
  • 通讯作者: 朱宏耀

Cluster-Bethe-Lattice Model for Infinite Lattice Systems

Zhu Hong-Yao; Jiang Yuan-Sheng   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun 130023; Department of Chemistry, Nanjing University, Nanjing 210008
  • Received:1992-01-25 Revised:1992-05-19 Published:1993-08-15
  • Contact: Zhu Hong-Yao

摘要: 以局域作用为出发点, 用簇—Bethe格子模型讨论了固体定域态密度的定域环境的特征. 示范计算了体心立方、面心立方和简单立方三种格子的稳定化能. 结果表明, 电子半充满时, 体心立方是最稳定的结构, 从而在拓扑近似下解释了第Ⅰ主族和第Ⅳ副族单质的晶体结构.

关键词: 簇-Bethe格, 定域态密度, 稳定性

Abstract: For infinite lattice systems, we choose one atom as a reference point. Then one can remove a small cluster which contains the atom such that every atom in the cluster is part of at least one ring passing through the reference atom. A Bethe lattice is now introduced and connected to surface atom to simulate the effect of the rest of original system. Based on cluster-Bethe lattice model, we have calculated the energy of stabilization of SC, BCC and FCC and showed that BCC lattice is the stablest one at half-filled band so that it is indicated why simple substance crystals of column IA and VIB in periodic table are BCC structures.

Key words: Cluster-Bethe-lattice, Local density of state, Stabilization