  The full realization of spin qubits for quantum technologies relies on the
ability to control and design the formation processes of spin defects in
semiconductors and insulators. We present a computational protocol to
investigate the synthesis of point-defects at the atomistic level, and we apply
it to the study of a promising spin-qubit in silicon carbide, the divacancy
(VV). Our strategy combines electronic structure calculations based on density
functional theory and enhanced sampling techniques coupled with first
principles molecular dynamics. We predict the optimal annealing temperatures
for the formation of VVs at high temperature and show how to engineer the Fermi
level of the material to optimize the defect's yield for several polytypes of
silicon carbide. Our results are in excellent agreement with available
experimental data and provide novel atomistic insights into point defect
formation and annihilation processes as a function of temperature.
