Experimental and theoretical study on the structural, electronic, and optical properties within DFT+U, Fxc kernel for LRC model, and BSE approaches. Part II: CoSiO3 and Co2SiO4 pigments
2022
Vaselnia, S.Y. | Khajeh Aminian, M. | Dehghan Banadaki, R.
In this work, CoSiO₃ and Co₂SiO₄ pigments were synthesized by the conventional ceramic route. We modeled these structures and performed the DFT+U calculations. We studied the structural, electronic, magnetic, optical, and colorimetric properties of these structures. Our goal was to predict the absorption spectra and color of these structures and we used many-body Fₓc kernel for long-range correction (LRC) model and Bethe–Salpeter equation (BSE) approaches. The pigments were investigated by XRD, FE-SEM, UV–Vis spectroscopy, and CIE L∗a∗b∗ colorimetry methods. The structural properties showed that the pigments almost were successfully synthesized. The gap energy value of the theoretical CoSiO₃ and Co₂SiO₄ structures was about 3.4 and 3.3 eV, respectively, which were close to the experimental. From the optical properties, we concluded that both Fₓc kernel and BSE methods can be used to predict absorption spectra and color of the structures.
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