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Electronic structure

The devil is in the defects

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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Fig. 1: Different metastable configurations of a point defect.


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Correspondence to Arun Mannodi-Kanakkithodi.

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Mannodi-Kanakkithodi, A. The devil is in the defects. Nat. Phys. 19, 1243–1244 (2023).

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