Abstract
In this work, we consider an alternative implementation of the band structure unfolding method within the framework of the density functional theory, which combines the advantages of the basis of localized functions and plane waves. This approach has been used to analyze the electronic structure of the ordered CuCl x Br1–x copper halide alloys and F 0 center in MgO that enables us to reveal qualitatively the features remaining hidden when using the standard supercell method, because of the complex band structure of systems with defects.
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Original Russian Text © A.B. Gordienko, A.V. Kosobutsky, 2016, published in Fizika Tverdogo Tela, 2016, Vol. 58, No. 3, pp. 451–457.
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Gordienko, A.B., Kosobutsky, A.V. Analysis of the electronic structure of crystals through band structure unfolding. Phys. Solid State 58, 462–468 (2016). https://doi.org/10.1134/S1063783416030124
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DOI: https://doi.org/10.1134/S1063783416030124