Abstract
The electronic spectra and magnetic properties of rutile (TiO2), nonstoichiometric rutile (TiO2 − δ), and stoichiometric and nonstoichiometric rutiles doped with carbon or nitrogen (TiO2 − y − δCy and TiO2 − y − δNy, y(δ) = 0, 0.03, 0.06) have been calculated using the coherent potential method. The used method of investigation has made it possible for the first time to calculate the disordered arrangement of impurity atoms and vacancies in the oxygen sublattice with their arbitrary concentration. The changes in the electronic spectrum and magnetic properties with variations in the concentration of dopants have been investigated. The possible photocatalytic activity of considered compositions has been analyzed.
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