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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 thepossible role of oxygen vacancies for the appearance of such a state (Ref 1),we analyze by means of density functional theory (DFT) the electronic structureof various oxygen-deficient SrTiO3 surface slabs. We find a significant surfacereconstruction after introducing oxygen vacancies and we show that the chargesresulting from surface-localized oxygen vacancies --independently of the oxygenconcentration-- redistribute in the surface region and deplete rapidly within afew layers from the surface suggesting the formation of a 2DEG. We discuss theunderlying model emerging from such observations.

Ab initio study of the two-dimensional metallic state at the surface of SrTiO3: importance of oxygen vacancies