Ab initiostudy of the two-dimensional metallic state at the surface of SrTiO3: Importance of oxygen vacancies

Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of oxygen vacancies for the appearance of such a state (Ref 1), we analyze by means of density functional theory (DFT) the electronic structure of various oxygen-deficient SrTiO3 surface slabs. We find a significant surface reconstruction after introducing oxygen vacancies and we show that the charges resulting from surface-localized oxygen vacancies --independently of the oxygen concentration-- redistribute in the surface region and deplete rapidly within a few layers from the surface suggesting the formation of a 2DEG. We discuss the underlying model emerging from such observations.