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J Mater Sci Technol  2004, Vol. 20 Issue (04): 429-431    DOI:
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Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2
Zhufeng HOU, Aiyu LI, Zizhong ZHU, Meichun HUANG
Department of Physics, Xiamen University, Fujian 361005, China
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Abstract  The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results which show that there is no clear indication of strong electron correlations in the electronic properties of Cu pyrites, due to the dominant chalcogen p character rather than d characteristic of Cu at the Fermi level.
Key words:  Ab initio calculations      Copper pyrites      Electronic structures      
Received:  01 January 1900     
Corresponding Authors:  Zizhong ZHU     E-mail:

Cite this article: 

Zhufeng HOU, Aiyu LI, Zizhong ZHU, Meichun HUANG. Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2. J Mater Sci Technol, 2004, 20(04): 429-431.

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