Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2,CuSe2 and CuTe2

材料科学技术（英文）, 2004, 20(4): 429-431.

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1.Department of Physics, Xiamen University, Fujian 361005, China

2.Department of Physics, Xiamen University, Fujian 361005, China

3.Department of Physics, Xiamen University, Fujian 361005, China

4.Department of Physics, Xiamen University, Fujian 361005, China

基金项目: 国家自然科学基金(10374076)

Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2,CuSe2 and CuTe2

Keywords： Ab initio calculations

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.

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Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2,CuSe2 and CuTe2

参考文献