Calculations support experiments in predicting the existence and properties of point defects in solids but often do not correctly capture their details. A different method can significantly improve the prediction of defect structures and properties.
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Mannodi-Kanakkithodi, A. The devil is in the defects. Nat. Phys. 19, 1243–1244 (2023). https://doi.org/10.1038/s41567-023-02049-9
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DOI: https://doi.org/10.1038/s41567-023-02049-9
