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Oxygen vacancies are often attributed to changes in the electronic transportfor perovskite oxide materials (ABO$_3$). Here, we use density functionaltheory (DFT) coupled with non-equilibrium Green's functions (NEGF) tosystematically investigate the influence of O vacancies and also A and B-sitevacancies, on the electronic transport as characterised by a scatteringcross-section. We consider SrNbO$_3$ and n-type SrTiO$_3$ and contrast resultsfor bulk and thin film (slab) geometries. By varying the electron doping inSrTiO$_3$ we get insight into how the electron-vacancy scattering vary fordifferent experimental conditions. We observe a significant increase in thescattering cross-section (in units of square-lattice parameter, $a^2$) from ca.$0.5-2.5a^2$ per vacancy in SrNbO$_3$ and heavily doped SrTiO$_3$ to more than$9a^2$ in SrTiO$_3$ with 0.02 free carriers per unit cell. Furthermore, thescattering strength of O vacancies is enhanced in TiO$_2$ terminated surfacesby more than 6 times in lowly doped SrTiO$_3$ compared to other locations inslabs and bulk systems. Interestingly, we also find that Sr vacancies go frombeing negligible scattering centers in SrNbO$_3$ and heavily doped SrTiO$_3$,to having a large scattering cross-section in weakly doped SrTiO$_3$. Wetherefore conclude that the electron-vacancy scattering in these systems issensitive to the combination of electron concentration and vacancy location.

Electron-vacancy scattering in SrNbO$_3$ and SrTiO$_3$: A DFT-NEGF study