| 简单晶格的簇—Bethe格模型 |
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| 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(4):473-477. |
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| 作者姓名： | 朱宏耀 江元生 |
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| 作者单位： | Institute of Theoretical Chemistry, Jilin University, Changchun 130023; Department of Chemistry, Nanjing University, Nanjing 210008 |
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| 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 |
| 收稿时间： | 1992-01-25 |
| 修稿时间： | 1992-05-19 |
CLUSTER-BETHE-LATTICE MODEL FOR INFINITE LATTICE SYSTEMS |
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| Zhu Hongyao.CLUSTER-BETHE-LATTICE MODEL FOR INFINITE LATTICE SYSTEMS[J].Acta Physico-Chimica Sinica,1993,9(4):473-477. |
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| Authors: | Zhu Hongyao |
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| Institution: | Institute of Theoretical Chemistry, Jilin University, Changchun 130023; Department of Chemistry, Nanjing University, Nanjing 210008 |
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| Abstract: | For infinite lattice systems,we choose one atom as a reference point.Then onecan remove a small cluster which contains the atom such that every atom in the clus-ter is part of at least one ring passing through the reference atom.A Bethe latticeis now introduced and connected to surface atom to simulate the effect of the rest oforiginal system.Based on cluster-Bethe lattice model,we have calculated the energyof stabilization of SC,BCC and FCC and showed that BCC lattice is the stablestone at half-filled band so that it is indicated why simple substance crystals of col-umn IA and VIB in periodic table are BCC structures. |
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| Keywords: | Cluster-Bethe-lattice Local density of state Stabilization |
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