Doped-BaGdInO 4 is a promising material for many applications including solid oxide fuel cells due to its high oxide-ion conductivity. Here we employ atomistic simulations to show that the activation energy for oxygen migration in Ca-doped BaGdInO 4 is lower as compared to undoped BaGdInO 4 and importantly divalent doping will form oxygen vacancies. The results are consistent with recent experimental work that determined an increase in the diffusivity of Ca-doped BaGdInO 4 as compared to the undoped case. Additionally, the most thermodynamically feasible defect in this material is the Gd[sbnd]In anti-site. Promising isovalent dopants on the Ba, Gd and In were found to be the Sr, Al and Sc respectively. The most favourable dopant on the Gd site to produce oxygen vacancies is Ca and its solution energy is lower only by 0.02 eV than that calculated for Sr. Ba 2+ ion conduction in this material is slow with the migration energy barrier being higher than 2 eV.
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- Atomistic simulation