Sr Doping and Oxygen Vacancy Formation in La1?xSrxScO3?? Solid Solutions: Computational Modelling

Sr-doped lanthanum scandate La1?xSrxScO3?? (LSS) is a promising perovskite-type material for electrochemical applications such as proton conductors. Oxygen vacancy common defect in ABO3-type perovskites. It controls ion transport well uptake. The energetic, structural, and electronic properties of oxygen LSS are studied deploying the DFT method with meta-GGA functional. formation energies were calculated various Sr concentrations. Unlike other perovskites, this material, electrons trapped at site (the F-type centres, ionic oxides like MgO Al2O3) rather than localised on nearest to B-cations. process considered relative concentration x nonstoichiometry factor ?. Three primary regimes discussed: (I) localized electrons, x/? < 2, (II) electron charge balanced system, = (III) delocalized holes, > 2. For ? 2 energy reaches saturation level ~3.5 eV, which potentially beneficial