Abstract
Based on the density functional, self-consistent band spectra from crystals and charged sublattices of alkali metal sulfides are calculated by the method of pseudopotential in the basis of localized orbitals. Different charge states of sublattices compatible with the electric neutrality of crystals are addressed, including extrememost states: neutral sublattices, and unfilled metal and double charged anionic sublattices. It is shown that a transfer of fractional charges by the anionic sublattices results in a reasonable recovery of parameters of the valence bands of crystals. The lower conduction bands for this charge distribution are similar in crystals and fractionally charged anionic sublattices. The differences found out are accounted for by sublattice hybridization.
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