Band-Structure Theory for the Insulating Phase of the Thio-Spinel Transition-Metal Compound, CuIr_2S_4(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

概要

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The LDA band-structure calculations have been performed for the insulating triclinic phase of the thiospinel compound, CuIr_2S_4, which appears below the metal-insulator transition temperature, 230 K. While the properties of transition-metal spinel compounds have been discussed with the electron correlation theory in many cases, we found that the electronic structure of CuIr_2S_4 can be analyzed within the band-structure theory. In the results we obtained the small energy gap at the Fermi energy with the magnitude comparable to the measured ones. It has been also shown that the calculated density of states can explain the experiments, such as the photo-emission and optical spectra. Although the charge ordering model was proposed in the previous studies, the charge segregation in the atomic scale was not observed within the present calculations.
社団法人日本物理学会の論文
2004-07-15