Ab initio calculations of the electron-phonon interaction and characteristics of large polarons in rutile and anatase

Abstract

The calculations of the electron-phonon interaction and some characteristics of excited electrons near the bottom of the conduction band of titanium dioxide in the structure of anatase and rutile have been performed. The Eliashberg function, the imaginary and real parts of the self-energy potential, as well as the band and polaron masses and width of the photoemission line, have been calculated. It has been shown that the electron-phonon interaction is primarily determined by the interaction with optical photons. Moderate values of the polaron mass (<2m e ) correspond to large polarons. The calculated values of the spectral line width are significantly less than those observed in the experiment. Arguments have been presented in support of the assumption that the main contribution to the spectral line width corresponds to the interaction of electrons with the potential of randomly arranged oxygen vacancies.