Publication date: 10th April 2024
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 reconstructions from the idealised crystallographic environment. Missed ground states compromise the accuracy of calculated properties. To address this issue, we report an approach to navigate the
defect configurational landscape using targeted bond distortions and rattling. Application of our workflow to eight materials (CdTe, GaAs, Sb2S3, Sb2Se3, CeO2, In2O3, ZnO, anatase-TiO2) reveals symmetry breaking in each host crystal that is
not found via conventional local minimisation techniques. We then explain the point defect distortions are classified by the associated physico-chemical factors. Lastly, we illustrate how important this analysis is on a database of oxygen vacancies in
>300 oxides. To conclude, we propose guidlines for best practice in reporting defect chemistry/physics results to ensure transparency and reproducability.
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