The effect of oxygen vacancies on the electronic structures, magnetic properties and the stability of SrTiO3(001) surface

We use density functional theory to investigate the effect of oxygen vacancies on the electronic structures, the magnetic properties and the stability of the SrTiO3(001) surface. Our calculation results reveal that the stabilities of the proposed eleven surface models vary with the change of Sr and O chemical potential. Thereinto, for the TiO2-terminated vacancy SrTiO3(001) slab, the vacancy of O atoms occurs more easily in model (k) (the corresponding structure is depicted). As for the magnetic property, the ferromagnetic, ferrimagnetic and paramagnetic states all exhibit in the eleven SrTiO3(001) models. Furthermore, the SrTiO3(001) slabs show metal, half-metal and semiconductor properties in different models, which are affected by the positions of oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved.