Conventional computational approaches for modeling defects face difficulties when applied to complex materials, mainly due to the vast configurational space of defects. In this Perspective, we discuss the challenges in calculating defect properties in complex materials, review recent advances in computational techniques and showcase new mechanistic insights developed from these methods. We further discuss the remaining challenges in improving the accuracy and efficiency of defect modeling in complex materials, and provide an outlook on potential research directions.
© 2023. Springer Nature America, Inc.