Oxide interfaces have attracted a huge amount of interest in recent years due to their novel functionalities that are not possible in bulk. Here we employ atomistic simulation techniques to study the defect properties and oxygen ion migration energy in bulk SrTiO₃, LaCrO₃ and SrTiO₃–LaCrO₃ interface. The SrO and La₂O₃ “Schottky-like” defects are found to be the most favourable intrinsic defects in their respective bulk structures and also at interface layers. While defect energies calculated at interface layers are not significantly changed compared to that calculated in the bulk LaCrO₃, significant changes are noted in Schottky defects and oxygen Frenkel between bulk SrTiO₃ and the interface. The activation energies for the oxygen ion diffusion in bulk SrTiO₃ and LaCrO₃ are calculated to be 0.64 eV and 0.53 eV, respectively, suggesting that both materials will present favourable diffusion pathways. In general, there is a reduction in the activation energies of oxygen ion migration at the interface compared to bulk structures. In particular, in the Cr layer, activation energy is calculated to be 0.36 eV implying that interface plays an important role in the oxygen ion migration and therefore such an interface is of interest for use in advanced electrochemical devices.

近年来，氧化物界面由于其新颖的功能而无法吸引大量的关注。在这里，我们使用原子模拟技术研究本体SrTiO ₃，LaCrO ₃和SrTiO ₃ -LaCrO ₃界面中的缺陷性质和氧离子迁移能。发现SrO和La ₂ O ₃ “肖特基样”缺陷是它们各自的块状结构以及界面层中最有利的固有缺陷。虽然与在整体LaCrO ₃中计算出的缺陷能量相比，在界面层计算出的缺陷能量没有显着变化，注意到在本体SrTiO ₃和界面之间的肖特基缺陷和氧弗伦克尔发生了显着变化。计算出本体SrTiO ₃和LaCrO ₃中氧离子扩散的活化能分别为0.64 eV和0.53 eV，表明这两种材料都将呈现有利的扩散途径。通常，与整体结构相比，界面处的氧离子迁移的活化能降低。特别地，在Cr层中，计算出的活化能为0.36eV​​，这暗示界面在氧离子迁移中起重要作用，因此这种界面对于用于先进的电化学装置是令人感兴趣的。