Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2
Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS_2, CuSe_2 and CuTe_2

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.