First-Principles Calculations of the Electronic Structure of Imperfect Crystals in the Coherent Potential Approximation


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Abstract

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.

About the authors

M. A. Korotin

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences

Author for correspondence.
Email: michael.korotin@imp.uran.ru
Russian Federation, Ekaterinburg, 620108

E. Z. Kurmaev

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences

Email: michael.korotin@imp.uran.ru
Russian Federation, Ekaterinburg, 620108

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