Oxide double perovskites A₂B'B''O₆ are a class of emerging materials in the fields of optoelectronics and catalysis. Due to the chemical flexibilities of perovskite structures, there are multiple elemental combinations of cations A, B', and B'', which leading to tremendous candidates. In this study, we comprehensively screened stable oxide double perovskite A₂B'B''O₆ from a pool of 2,018 perovskite candidates using a high-throughput computational approach. By considering a tolerance factor (t)–octahedral factor (μ) phase diagram, 138 candidates with$\mathrm{F}\mathrm{m}\stackrel{-}{3}\mathrm{m}$, P2₁/c, and R3c phases were selected and systematically studied via first-principles calculations based on density functional theory. The screening procedure finally predicted the existence of 21 stable perovskites, and 14 among them have never been reported. Verification with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%. The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference, balanced electron and hole effective masses, and strong optical absorptions. The newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and photocatalysis. This study provides a route for computational screening of novel perovskites for functional applications.

氧化物双钙钛矿A ₂ B'B''O ₆是光电子学和催化领域中的一类新兴材料。由于钙钛矿结构的化学柔韧性，阳离子A，B'和B''存在多种元素组合，这导致了巨大的候选物。在这项研究中，我们使用高通量计算方法从2,018个钙钛矿候选对象中全面筛选出稳定的氧化物双钙钛矿A ₂ B'B''O ₆。通过考虑公差因子（t）-八面体因子（μ）相图，可以确定138个候选$\mathrm{F}\mathrm{米}\stackrel{--}{3}\mathrm{米}$，P2 ₁/ c和R3c相被选择并通过基于密度泛函理论的第一性原理计算系统地研究。筛选程序最终预测存在21种稳定的钙钛矿，其中14种尚未被报道。现有实验结果的验证表明，钙钛矿可成形性的预测精度约为90％。预测的氧化物双钙钛矿表现出的准直接带隙范围为0到4.4 eV，具有非常小的直接-间接带隙差，平衡的电子和空穴有效质量以及强的光学吸收。新近预测的氧化物双钙钛矿可能会扩大在光电和光催化领域的候选材料范围。