Density functional theory study on magnetically detecting positively charged nitrogen-vacancy center in diamond

Meara, Claire J.; Rayson, Mark; Briddon, P.R.; Goss, Jonathan P.

doi:10.1103/physrevb.100.104108

Cited by 6 publications

(6 citation statements)

References 62 publications

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“…Similar to NV − shown in Figure 2(b), there are clear conduction and valence bands and importantly, there are also intraband levels local to the defect centre. These results are consistent with and extend previous calculations reported in the literature [17].…”

supporting

confidence: 94%

“…This is problematic, as the exact charge transition level varies by ∼0.5 eV in theoretical estimates [12,[14][15][16], so this technique cannot guarantee the existence of the NV + charge state. More concretely, Pfender et al [5] have measured an increased amplitude Rabi Oscillations of the nuclear spin, consistent with computational predictions that NV + should have no electron spin [17].…”

mentioning

confidence: 58%

“…The lack of an optical signature makes the NV + difficult to identify and characterize. While hyperfine constants have been calculated [17] suggesting potential avenues of magnetic identification, no current optical identification is known and this state is often considered dark due to the lack of optical activity. This lack of optical activity is considered characteristic of the NV + state, however there exist optical transitions in the NV + that are dipole and spin allowed [17].…”

mentioning

confidence: 99%

“…While hyperfine constants have been calculated [17] suggesting potential avenues of magnetic identification, no current optical identification is known and this state is often considered dark due to the lack of optical activity. This lack of optical activity is considered characteristic of the NV + state, however there exist optical transitions in the NV + that are dipole and spin allowed [17]. The experimentally observed dark state suggests there may be external quenching of the photoluminescence due to nonradiative transitions [5,17], and in [13] it is theorised that the PL is quenched by proximity to the two-dimensional hole accumulation layer created by functionalizing the surface that quenches NV + selectively.…”

mentioning

confidence: 99%

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Bright $\mathrm{\textit{ab-initio}}$ photoluminescence of NV+ in diamond

Karim,

Lyskov,

Russo

et al. 2021

Preprint

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The positively charged nitrogen vacancy (NV + ) centre in diamond has been traditionally treated as a dark state due to the experimental lack of an optical signature. Recent computational studies have shown that it is possible for the NV + defect to have an excited state transition equivalent to that of the negatively charged (NV − ) centre, but no PL predictions have been reported so far. We report the first ab-initio calculation showing that the NV + center presents quantum emission, with zero phonon line at 765 nm and a non-zero transition dipole moment, approximately 4x smaller than the transition dipole moment of NV − . We calculate the energy levels of the multielectron states under time-dependent density functional theory (singlet and triplet E states), and using our recently developed frequency cutoff method, we predict the full PL spectrum. Our results suggest that this state cannot be considered intrinsically 'dark' and charge specific quenching mechanisms should be investigated as the cause of the lack of optical activity in experimental characterizations.

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supporting

confidence: 94%

mentioning

confidence: 58%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Bright $\mathrm{\textit{ab-initio}}$ photoluminescence of NV+ in diamond

Karim,

Lyskov,

Russo

et al. 2021

Preprint

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“…Another experiment supporting the use of the NVD as quantum memory was conducted by Neumann et al They were able to create high-quality quantum register spins of nitrogen defects in diamond 30 . The theoretical investigation of quantum features of N-V centers, using density functional theory techniques DFTT, ( ab initio and Gaussian versions) have proven their appropriateness for the quantum storage 31 – 33 .…”

Section: Introductionmentioning

confidence: 99%

Correlation dynamics of nitrogen vacancy centers located in crystal cavities

Abdel‐Aty

Kadry

Mohamed

et al. 2020

Sci Rep

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In this contribution, we investigate the bipartite non-classical correlations (NCCs) of a system formed by two nitrogen-vacancy (N-V) centers placed in two spatially separated single-mode nanocavities inside a planar photonic crystal (PC). The physical system is mathematically modeled by time-dependent Schrödinger equation and analytically solved. The bipartite correlations of the two N-V centers and the two-mode cavity have been analyzed by skew information, log-negativity, and Bell function quantifiers. We explore the effects of the coupling strength between the N-V-centers and the cavity fields as well as the cavity-cavity hopping constant and the decay rate on the generated correlation dynamics. Under some specific parameter values, a large amount of quantum correlations is obtained. This shows the possibility to control the dynamics of the correlations for the NV-centers and the cavity fields.

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