Oxygen migration in doped BaGdInO4

Doped-BaGdInO4 is a promising material for many applications including solid oxide fuel cells due to its high oxide-ion conductivity. Here we employ atomistic simulations show that the activation energy oxygen migration in Ca-doped BaGdInO4 lower as compared undoped and importantly divalent doping will form vacancies. The results are consistent with recent experimental work determined an increase diffusivity of case. Additionally, most thermodynamically feasible defect this GdIn anti-site. Promising isovalent dopants on Ba, Gd In were found be Sr, Al Sc respectively. favourable dopant site produce vacancies Ca solution only by 0.02 eV than calculated Sr. Ba2+ ion conduction slow barrier being higher 2 eV.