Electronic structure and chemical bonding in K2V3O8 |
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| Authors: | V. M. Zainullina V. L. Volkov N. V. Podvalnaya A. L. Ivanovskii |
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| Affiliation: | (1) Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Ekaterinburg |
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| 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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| Keywords: | potassium polyvanadate K2V3O8 band structure chemical bonding |
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