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Automated Bandgap Correction in Double Perovskites: An Active Learning Framework Using Hybrid Functional Density Functional Theory and Delta Machine Learning

Shahmohamadi, HatefScience2026

… for decision-making. This issue is relevant to oxide double-perovskites A2BB′O6, due to their significant chemical and structural diversity, making them very attractive for energy applications; however, their evaluation is also extremely difficult using low-cost electronic structure methods …

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