Abstract
The calculations of the electronic structure of layered polyvanadate K2V3O8 were made employing the spin-polarized tight-binding LMTO method. Calculated magnetic moment for K4V6O16 compound phase equals 1.97 μB. V-O interactions were established to be dominating in the chemical bonding generation in this polyvanadate according to the estimated crystal orbital overlap population. The covalent bonds V(2)-V(2) in V(2)2O7 groups and electron density localization on vanadium atoms in isolated pyramids V(1)O5 were found.
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