摘要：

The electronic structures of the chalcopyrite-type CuFeS2 and CuAl0.9Fe0.1S2 are studied by x-ray photoemission (XPS), resonance photoemission, Auger-electron, optical reflectance, and electron-energy-loss (EELS) spectroscopies. The Fe 3d-derived states are revealed by the valence-band XPS spectra and the Fe 3p core resonance photoemission spectra. The spectra are analyzed by configuration-interaction calculation on the FeS4 cluster model; the analysis yields the S 3p→Fe 3d charge-transfer energy Δ close to zero, indicating strong covalency between the Fe 3d and S 3p orbitals. This situation is reflected upon the reduced Fe magnetic moment and the high Neel temperature of CuFeS2. The S 3p→Fe 3d charge-transfer excitation is resolved in the optical reflectance and EELS spectra, which explains the larger binding-energy tails of the core-level photoemission spectra of CuFeS2. The Cu 3d two-hole bound state is stu

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