Abstract
A calculation of the band structure, state density, valence and difference densities of Na2SO4, LiKSO4, NaKSO4 is carried out within the framework of the theory of local electron density by the pseudo-potential method based on numerical sp 3 d 5- pseudo-orbitals. The absorption edge of these crystals is found to be circuitous. The partial composition of the valence band is analyzed, and the contribution from non-equivalent oxygen atoms in individual sub-bands is revealed to be different. The band structure of LiKSO4 is shown to essentially differ from that of Na2SO4 and NaKSO4 in the number of isolated band bunches and state density structure. It is shown that the polarizing effects of cations on anions gives rise to considerable changes in electric charge distribution, which, in particular, results in the formation of a tetrahedral complex LiO4.
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