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 to show that the activation energy for oxygen migration in Ca-doped BaGdInO₄ is lower as compared to undoped BaGdInO₄ 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 BaGdInO₄ as compared to the undoped case. Additionally, the most thermodynamically feasible defect in this material is the GdIn 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. Ba²⁺ ion conduction in this material is slow with the migration energy barrier being higher than 2 eV.

掺杂 BaGdInO ₄由于其高氧化物离子电导率而成为包括固体氧化物燃料电池在内的许多应用的有前途的材料。在这里，我们采用原子模拟来表明与未掺杂的 BaGdInO ₄相比，Ca 掺杂的 BaGdInO _{4 中}氧迁移的活化能较低，并且重要的是二价掺杂将形成氧空位。结果与最近的实验工作一致，该实验工作确定与未掺杂的情况相比，Ca掺杂的BaGdInO ₄的扩散率增加。此外，这种材料在热力学上最可行的缺陷是 Gd在反站点。发现 Ba、Gd 和 In 上有前景的等价掺杂剂分别是 Sr、Al 和 Sc。Gd 位点上最有利于产生氧空位的掺杂剂是 Ca，其溶液能仅比 Sr 计算的低 0.02 eV。Ba ²⁺在该材料中的离子传导较慢，迁移能垒高于 2 eV .