| 某些Al2Cu型和CrSi2型化合物的能带结构研究 |
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| 引用本文： | 蔡淑惠,刘春万. 某些Al2Cu型和CrSi2型化合物的能带结构研究[J]. 化学学报, 1998, 56(2): 117-123 |
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| 作者姓名： | 蔡淑惠 刘春万 |
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| 作者单位： | 厦门大学物理学系;中国科学院福建物质结构研究所;中国科学院结构化学国家重点实验室 |
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| 基金项目： | 国家自然科学基金，293330-33， |
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| 摘 要： | Al2Cu型和CrSi2型固相过渡金属原子簇化合物M2B(M=Mo, W),M2Ni(M=Zr, Hf)和MGe2(M=Nb, Ta)在低温下出现超导行为。本文采用扩展的Huckel近似下的紧束缚能带方法, 计算了它们的能带结构, 给出了其能带、态密度与晶体轨道重叠布居, 讨论了晶体中化学键强度与超导转变温度的关系。
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| 关 键 词： | 化学键 能带结构 原子簇 铜化铝 硅化铬 |
| 修稿时间： | 1996-05-06 |
Investigation on the band structures of some Al2Cu and CrSi2-type compounds |
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| CAI Shu-hui,LIU Chun-wan. Investigation on the band structures of some Al2Cu and CrSi2-type compounds[J]. Acta Chimica Sinica, 1998, 56(2): 117-123 |
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| Authors: | CAI Shu-hui LIU Chun-wan |
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| Abstract: | The solid transition - metal cluster compounds M2B (M= Mo, W) and M2Ni (M= Zr, Hf) with Al2Cu structure type and MGe2 (M = Nb, Ta) with CrSi2 structure type become superconductors under low temperatures. In this paper, the band structures of these compounds have been studied by using the tight - binding energy band method within the extended Huckel scheme. Their energy bands, densities of states and crystal orbital overlap populations are given. The relationship between the strength of chemical bonding and the superconducting transition temperatures are discussed. |
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| Keywords: | Al2Cu amd CrSi2- type compounds tight- binding energy band calculation superconducting transition temperature |
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