Neutral Silicon-Vacancy Color Center in Diamond: Cluster Simulation of Spatial and Hyperfine Characteristics

One of the most promising platforms to implement quantum technologies are coupled electron-nuclear spins in solids in which electrons can play a role of “fast” qubits, while nuclear spins can store quantum information for a very long time due to their exceptionally high isolation from the environment. The well-known representative of such systems is the “nitrogen-vacancy” (NV) center in diamond coupled by a hyperfine interaction to its intrinsic [Formula: see text]N/[Formula: see text]N nuclear spin or to [Formula: see text]C nuclear spins presenting in the diamond lattice. More recently, other paramagnetic color centers in diamond have been identified exhibiting even better characteristics in comparison to the NV center. 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 one of the new color centers in diamond, viz., neutral “silicon-vacancy” (SiV0) color center, is a primary goal of this paper, in which we are presenting preliminary results of computer simulation of spatial and hyperfine characteristics of SiV0 center in H-terminated clusters C[Formula: see text][SiV0]H[Formula: see text] and C[Formula: see text][SiV0]H[Formula: see text].