Identifying the ground state structures of point defects in solids
Abstract Point defects are a universal feature of crystals. Their identification is addressed by combining experimental measurements with theoretical models. The standard modelling approach is, however, prone to missing the ground state atomic configurations associated with energy-lowering reconstru...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-02-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-00973-1 |