First-Principles Calculations of the Electronic Structure of Imperfect Crystals in the Coherent Potential Approximation
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The results of electronic structure calculations of imperfect crystals—nonstoichiometric metal oxides (TiO2 – x, TiO1 – x, Al2O3 – x) are reviewed. All calculations were performed within the density functional theory in the coherent potential approximation with vacancies randomly distributed in metal and oxygen sublattices. It is found that the deviations from stoichiometric composition are accompanied by appearance of vacancy induced electronic states inside the band gap of initial insulating oxides.
Keywords:density functional theory coherent potential approximation nonstoichiometric metal oxides oxygen vacancies band gap
The research was carried out within the state assignment of FASO of Russia (theme Electron АААА-А18-118020190098-5).
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