HIGHLIGHTS
- who: Irea Mosquera-Lois from the (UNIVERSITY) have published the research work: Identifying the ground state structures of point defects in solids, in the Journal: (JOURNAL) of 13/07/2022
- what: By combining these biases with lessons learnt from crystal_structure prediction, the authors develop a practical and robust method to identify the defect ground and low-energy metastable states. The authors demonstrate the strong effect on defect formation energies and their charge transition levels, illustrating the importance of exploring the defect configurational space for accurate predictions of defect properties (Impact on defect properties). By finding . . .
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