Acta Chimica Sinica ›› 1998, Vol. 56 ›› Issue (2): 117-123. Previous Articles     Next Articles

Original Articles

某些Al2Cu型和CrSi2型化合物的能带结构研究

蔡淑惠;刘春万   

  1. 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
  • 发布日期:1998-02-15

Investigation on the band structures of some Al2Cu and CrSi2-type compounds

CAI SHUHUI;LIU CHUNWAN   

  • Published:1998-02-15

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.

Key words: CHEMICAL BONDS, BAND STRUCTURES, CHROMIC SILICIDE

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