Abstract
Abstract We investigate the electronic structures of CuFeO2 by using Tran and Blaha's modified Becke and Johnson exchange potential. The calculated X-ray emission spectra of CuFeO2 for O–K and Fe–L are quite compatible with experimental data. The calculated energy band gap and optical band gap are 0.15 eV and 1.03 eV, respectively, and the theoretical magnetic moment for Fe atom is 4.11 μ B , which is very close to experimental value 4.2 ± 0.1 μ B .
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