Identifying the ground state structures of point defects in solids

Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach simulating is, however, prone to missing the ground state atomic configurations associated energy-lowering reconstructions from idealised crystallographic environment. Missed states compromise accuracy calculated properties. To address this issue, we report an efficiently navigate defect configurational landscape using targeted bond distortions and rattling. Application our workflow range materials ($\rm CdTe$, $\rm GaAs$, Sb_2S_3$, Sb_2Se_3$, CeO_2$, In_2O_3$, ZnO$, anatase-$\rm TiO_2$) reveals symmetry breaking in each host crystal that not found via conventional local minimisation techniques. point classified physico-chemical factors. We demonstrate impact these on derived properties, including formation energies, concentrations charge transition levels. Our work presents step forward for quantitative modelling imperfect solids.