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Study and design of magneto-optically active single point defects insemiconductors are rapidly growing fields due to their potential in quantum bitand single photon emitter applications. Detailed understanding of theproperties of candidate defects is essential for these applications, andrequires the identification of the defects microscopic configuration andelectronic structure. Multi-component semiconductors often host two or morenon-equivalent configurations of point defects. These configurations generallyexhibit similar electronic structure and basic functionalities, however, theydiffer in details that are of great importance whenever single defectapplications are considered. Identification of non-equivalent configurations ofpoint defects is thus essential for successful single defect manipulation andapplication. A promising way to identify defects is via comparison ofexperimental measurements and results of first-principle calculations. Weinvestigate a possibility to produce accurate ab initio data for zero-phononlines and hyperfine coupling parameters that are required for systematicquantum bit search. We focus on properties relevant for the possible use of thedivacancy defect in quantum bits in 4H-SiC. We provide a decisiveidentification of divacancy configurations in 4H-SiC and clarify differences inprior predictions of 4H-SiC divacancy zero-phonon photoluminescence lines.

First principles predictions of magneto-optical data for semiconductor defects: the case of divacancy defects in 4H-SiC