引用本文:
朱宏耀, 江元生. 简单晶格的簇—Bethe格模型[J]. 物理化学学报,
1993, 9(04): 473-477.
doi:
10.3866/PKU.WHXB19930410
Citation: Zhu Hong-Yao, Jiang Yuan-Sheng. Cluster-Bethe-Lattice Model for Infinite Lattice Systems[J]. Acta Physico-Chimica Sinica, 1993, 9(04): 473-477. doi: 10.3866/PKU.WHXB19930410
Citation: Zhu Hong-Yao, Jiang Yuan-Sheng. Cluster-Bethe-Lattice Model for Infinite Lattice Systems[J]. Acta Physico-Chimica Sinica, 1993, 9(04): 473-477. doi: 10.3866/PKU.WHXB19930410
简单晶格的簇—Bethe格模型
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.
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关键词:
- 簇-Bethe格; 定域态密度; 稳定性
English
Cluster-Bethe-Lattice Model for Infinite Lattice Systems
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.
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