Spatial and hyperfine characteristics of SiV$^-$ and SiV$^0$ color centers in diamond: DFT simulation

One of the most promising platforms to implement quantum technologies are coupled electron-nuclear spins in diamond in which the electrons of paramagnetic color centers play a role of “fast” qubits, while nuclear spins of nearby $^{13}$C atoms can store quantum information for a very long time due to their exceptionally high isolation from the environment. Essential prerequisite for a high-fidelity spin manipulation in these systems with tailored control pulse sequences is a complete knowledge of hyperfine interactions. Development of this understanding for the negatively charged “silicon-vacancy” (SiV$^-$) and neutral (SiV$^0$) color center, is a primary goal of this article, where we are presenting shortly our recent results of computer simulation of spatial and hyperfine characteristics of these SiV centers in H-terminated cluster C$_{128}$[SiV]H$_{98}$ along with their comparison with available experimental data.