First-Principles Calculations Study of Small Polarons Around Oxygen Vacancies in SrMoO4.

We investigate the impact of polarons on Mo around the oxygen vacancy on the electronic structures and optical properties of SrMoO₄ crystals. The screened hybrid density function within the Kohn–Sham density functional theory combined with the finite-size correction are employed in our calculations. Results indicate that the trapped electrons in the form of polarons are all localized on the same Mo atom which is nearest to oxygen vacancy V O × or V O ′ , not on the oxygen vacancy. Optical spectra of polarons around the oxygen vacancy are also obtained. The calculated absorption peaks (4.38 eV) and emission peaks (2.85 eV) are in line with the experimental results, thus providing insight into the origin of the blue luminescence spectra of the SrMoO₄. [ABSTRACT FROM AUTHOR]