Band structure, total and partial densities of states, charges at the lattice sites are calculated for the Cu2O and Ag2O crystals with the cuprite structure within the framework of the density functional theory in the pseudopotential and full-electron versions. Both variants of the calculation give similar band spectra and are in good agreement with the available experimental and theoretical data. The full-electron calculation results give a better agreement between the calculated and experimental band gaps. The genesis of the band spectra of crystals from the states of theirs sublattices is established. It is shown that the topological peculiarities of the crystal spectra of the degeneration and quasi-degeneration types are caused by the convolution of the sublattice spectra in the Brillouin zone of the crystal. The underestimated widths of the allowed sublattice valence bands relative to the crystal ones are caused by the significant hybridization interaction of sublattices.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 127–134, April, 2015.
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Zarechina, Е.S., Karzhavykh, D.S., Kravchenko, N.G. et al. Peculiarities of the Band Structure Formation in the Cu2O and Ag2O Crystals with a Cuprite Structure. Russ Phys J 58, 574–582 (2015). https://doi.org/10.1007/s11182-015-0536-3
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DOI: https://doi.org/10.1007/s11182-015-0536-3