Fig. 1: Investigated atomic pathways in 3C-SiC.
From: Engineering the formation of spin-defects from first principles
a Monovacancy dynamics, including carbon (VC) and silicon (VSi) vacancy migration, and VSi and carbon antisite vacancy complex (CAV) inter-conversion. b Pairing of second (V-V2) and third (V-V3) neighbors VC and VSi vacancies to form a double vacancy VV. Only V-V up to third neighbors were considered, due to the size of our supercells. c VV migration path with the lowest barrier, where steps 1 to 3 are illustrated. VCCSiVC complex in step 3 is denoted as VCV.
