Spatial and Hyperfine Characteristics of SiV– and SiV0 Color Centers in Diamond: DFT Simulation

Abstract

One of the most promising platforms to implement quantum technologies are coupled electronnuclear 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.

Calculating the hyperfine tensors for group-IV impurity-vacancy centers in diamond using hybrid density functional theory

“…We should note, however, that we discovered that the use of a more stringent force threshold of 10 −4 eV/Å for convergence of the spin-polarized calculation for the SiV − results in spins. [35] Given the agreement of our test studies for SiV 0 with both experiment and theory, we computed the hyperfine constants at the nearest-neighbor 13 C nuclear spins of the XV − impurity-vacancy centers, where X = Ge, Sn, or Pb and V is a carbon vacancy, this time using both the HSE06 and PBE functionals including the contribution of core polarization (A 1c ). [9,18,30] These hyperfine constants were calculated at the nearest-neighbor 13 C nuclear spins and are listed in Table III.…”

Calculating the Hyperfine Tensors for Group-IV Impurity-Vacancy Centers in Diamond: A Hybrid Density-Functional Theory Approach

“…the hyperfine constants A xx ≈ A yy ≈ 105 MHz and A zz ≈ 175 MHz for the more distant pair of nearest-neighbor 13 C nuclear spins and A xx ≈ A yy ≈ 21 MHz and A zz ≈ 37 MHz for the closer nearest-neighbor 13 C nuclear spins, while for the system involving the SiV 0 they found the hyperfine constants A xx ≈ A yy ≈ 44.5 MHz and A zz ≈ 77.5 MHz for the nearest-neighbor 13 C nuclear spins. [34] Given the agreement of our test studies for SiV 0 with both experiment and theory, we computed the hyperfine constants at the nearest-neighbor 13 C nuclear spins of the XV − impurity-vacancy centers, where X = Ge, Sn, or Pb and V is a carbon vacancy, this time using both the HSE06 and PBE functionals including the contribution of core polarization (A 1c ). [9,18,30] These hyperfine constants were calculated at the nearest-neighbor 13 C nuclear spins and are listed in Table III.…”

“…Previous investigators have studied SiV 0 and SiV − defects modeled in a hydrogen-terminated carbon cluster C 128 [SiV ]H 98 with the SiV defect at its center using the ORCA software package in the DFT formalism. [34] They found no significant distortion for the SiV 0 with a corresponding isotropic distribution of hyperfine constant strengths at the nearest-neighbor 13 C nuclear spins and a distortion for the SiV − with a corresponding anisotropic distribution of hyperfine constant strengths at the nearest-neighbor 13 C nuclear spins. For the specific system involving SiV − , they computed a.…”

A Modified Plasma Immersed Solid-Phase Impurity Assisted Doping Geometry for the Creation of Highly Fluorescent Cvd Nanodiamond

“…This silicon related defect structure exists in two SiV − and SiV 0 charge states and gives emission lines at 738 and 947 nm, respectively. Since the latter is not so bright and stable like the SiV − , except of boron-doped diamond [9], researches are mainly focusing on the negatively charged form of the defect. The SiV − center's formation efficiency depends on many factors, but one of the most important parameter is the amount of silicon impurity content in the vicinity of the growing diamond surface as it was proved in gas-phase doping experiments [10].…”