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Enhanced Emission from Boron-Vacancy Center in Rhombohedral Boron Nitride

T0 review · 3 major / 5 minor · reviewed 2026-08-04 · deepseek-v4-flash

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Pith's one-line read Changing how boron nitride layers stack makes the boron-vacancy defect's emission one to two orders of magnitude brighter, enabling single-spin readout at room temperature.

desk verdict A credible symmetry-based prediction that V_B^- in rBN should be much brighter than in hBN, but the headline enhancement factor rests on a vertical dipole and an inconsistent baseline. read the letter →

arxiv 2603.21422 v2 pith:IDT6WNEY submitted 2026-03-22 quant-ph cond-mat.mtrl-sci

Nasrin Estaji , Ismaeil Abdolhosseini Sarsari , Gergő Thiering , Adam Gali This is my paper
classification quant-phcond-mat.mtrl-sci
keywords boronvacancyrhombohedralnitridehexagonalstackingsymmetryquantumsensingzero-phononlinefirst-principlescalculationODMR
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper tries to prove that the dimness of a known magnetic defect, the negatively charged boron vacancy, is not intrinsic but depends on how the boron nitride layers are stacked. In the common hexagonal form, the lowest emissive triplet transition is dipole-forbidden, but in rhombohedral boron nitride the reduced symmetry makes that transition allowed. First-principles calculations put the radiative lifetime near one microsecond, versus more than ten microseconds in hexagonal boron nitride, with spin properties comparable or better. If correct, this would let a single defect be optically addressed at room temperature, a major step toward practical spin-based quantum sensors in a two-dimensional material.

What carries the argument

The central object is the negatively charged boron vacancy (V_B^-) embedded in rhombohedral boron nitride, where the ABC stacking lowers the point-group symmetry from D3h to C3v. The key mechanism is symmetry reduction: the mirror plane in hexagonal boron nitride makes the lowest triplet transition dipole-forbidden, while in rhombohedral stacking the transition becomes dipole-allowed. The radiative lifetime is then obtained from the calculated dipole moment via a standard Einstein-rate formula, and the luminescence spectrum is derived using Huang-Rhys theory with a Jahn-Teller active e⊗E coupling in the excited state.

What would settle it

Measure the radiative lifetime or photoluminescence quantum efficiency of a single V_B^- center in rhombohedral boron nitride at room temperature and compare with hexagonal boron nitride: if the lifetime is not about ten times shorter (near one microsecond rather than above ten microseconds) and no sharp zero-phonon line appears at cryogenic temperature, the central prediction fails.

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Extended reading notes

Core claim

The central claim is that the C3v symmetry of rhombohedral boron nitride removes the mirror-plane selection rule that suppresses emission from the V_B^- center in hexagonal boron nitride. The lowest triplet excited state, which is dark in hBN, becomes dipole-allowed with a transition dipole moment of about 0.8 Debye and a radiative lifetime of roughly one microsecond. The paper also predicts a sharp zero-phonon line at low temperature and a ground-state zero-field splitting of 3.44 GHz that matches an experimentally observed ODMR center, supporting the assignment. The authors state that this at least one order of magnitude shorter radiative lifetime is the most important finding, since it tu

Load-bearing premise

The predicted brightness gain assumes that the nonradiative decay rate in rhombohedral boron nitride is no faster than in the hexagonal form; if extra phonon-mediated or Jahn-Teller-driven nonradiative channels open up, the emission will not actually become bright enough for single-spin addressing.

Editorial extensions

If this is right

  • V_B^- in rhombohedral boron nitride should be optically addressable at the single-defect level at room temperature, enabling spin-based quantum sensing in a two-dimensional host.
  • A coherent zero-phonon line appears in the near-infrared at cryogenic temperatures, which is absent in hexagonal boron nitride and provides a sharp spectroscopic fingerprint.
  • The calculated ground-state zero-field splitting and hyperfine structure reproduce the measured ODMR spectrum, strengthening the identification of a near-infrared color center in rBN as V_B^-.
  • The spin-lattice relaxation time of about 25 microseconds at room temperature, combined with bright emission, makes V_B^- in rBN a plausible room-temperature qubit candidate.
  • Stacking order becomes a design parameter: choosing rBN instead of hBN turns a mature but dim defect into a viable platform for cavity and nanophotonic integration.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • Editorial inference: The brightness gain is computed for the radiative rate only; whether the total photoluminescence intensity increases by 10 to 100 times depends on the nonradiative rate, which the paper does not compute.
  • Editorial inference: The same symmetry-engineering principle could apply to other dipole-forbidden defect transitions in layered materials, suggesting a broader strategy for brightening color centers by controlling stacking.
  • Editorial inference: The predicted near-infrared excitation of V_B^- in rBN could enable resonant and coherent optical schemes that are impossible in hBN, extending beyond the single-spin readout claim.
  • Editorial inference: The strong Jahn-Teller distortion in the excited state may introduce temperature-dependent line broadening or spectral diffusion that could affect the room-temperature performance; a temperature-dependent linewidth measurement would test this.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 5 minor

Summary. The paper presents first-principles calculations of the negatively charged boron vacancy (V_B^-) in rhombohedral boron nitride (rBN). Using HSE-DFT, evGW0+BSE, ΔSCF, and Huang–Rhys theory, it argues that the C3v symmetry of rBN removes the parity/mirror selection rule that forbids the lowest triplet transition in hBN (D3h symmetry), making the lowest 3E excited state dipole-allowed. The authors estimate a radiative lifetime τrad ≈ 1 μs from a GW+BSE vertical transition dipole of ≈0.8 D using Eq. (1), compare it with a literature hBN value of >10 μs, and predict one-to-two orders-of-magnitude enhancement of emission, a low-temperature zero-phonon line near 1.69 eV, and feasibility of room-temperature single-spin addressing. Ground-state zero-field splitting (D = 3.44 GHz) and hyperfine tensors are shown to agree with a recent experimental ODMR report [28].

Significance. If the quantitative predictions hold, the work is significant: it proposes layer stacking as a design parameter for quantum defects and identifies a concrete route to brighten V_B^- for single-spin sensing. The computational pipeline is state of the art, and the central symmetry argument is rigorous and falsifiable: the C3v environment makes the lowest triplet transition dipole-allowed, which is a qualitative improvement over hBN. Strengths include the parameter-free transition dipole from GW+BSE, cross-validation of ground-state spin properties against an independent experimental report, and a clear testable prediction of a low-temperature ZPL. However, the quantitative 'orders-of-magnitude brightness enhancement' is not yet fully established because the radiative lifetime is computed from a vertical (absorption-like) dipole at the ground-state geometry, the hBN baseline comes from a different method, and nonradiative channels are not addressed.

major comments (3)
  1. [§II.1, Eq. (1), Fig. 1d] The radiative lifetime entering the central claim is computed from μ = 0.8 D, taken from the GW+BSE vertical transition at the DFT ground-state geometry. The emitting state is the lowest 3E multiplet, which the paper finds to undergo a large e⊗E Jahn–Teller distortion (stabilization 0.21 eV, S_E = 3.12, Ham reduction factor 0.006). At the JT-distorted minimum the ΔSCF hole orbital is an a1/e mixture, so the emission dipole can differ materially from the vertical absorption dipole. The paper itself states that the vertical spectrum is not intended for quantitative comparison, yet Eq. (1) uses that dipole quantitatively. I ask for the transition dipole at the excited-state minimum (or a vibronically averaged value) and a demonstration that τrad ≈ 1 μs survives; without this, the 'at least one order of magnitude shorter lifetime' claim is not quantitatively established.
  2. [§II.1 (hBN comparison)] The hBN baseline τrad > 10 μs is taken from Ref. [25], a calculation with a different methodology. To justify a one-to-two order-of-magnitude enhancement factor, the same level of theory should be applied to V_B^- in hBN, or the comparison should be framed as an order-of-magnitude estimate with explicit error bars. As written, the enhancement ratio is not on a consistent computational footing.
  3. [Abstract; §III Conclusions] The predictions of an order-of-magnitude increase in emitted intensity and of room-temperature single-spin addressing are based on the radiative rate only. For V_B^- in hBN the quantum efficiency is below 0.1%, so nonradiative decay dominates; the observable PL intensity is proportional to Γrad/(Γrad + Γnr), not to Γrad. The paper neither computes nor bounds Γnr in rBN. Unless such an estimate is provided, the brightness and single-defect-addressability claims should be explicitly limited to a radiative-rate enhancement.
minor comments (5)
  1. [§IV Methods] Typo: 'Heyd-Scuzeria-Ernzerhof' should be 'Heyd-Scuseria-Ernzerhof'.
  2. [Fig. 2 caption and main text] The Huang–Rhys subscripts appear swapped in the caption ('A1 modes SE = 0.52, E modes SA1 = 3.12'), and the total S_tot differs between the main text (3.46) and the caption (3.64). The sum 0.52 + 3.12 = 3.64 suggests that the main-text value 3.46 may be a typo; please correct.
  3. [Eq. (1), Fig. 1d] Please specify which transition and which dipole value are used in Eq. (1). Fig. 1d lists 0.64 D for the first NIR peak and τrad ≈ 1.4 μs, while the text uses μ = 0.8 D and τrad ≈ 1 μs; clarify the origin of 0.8 D and how degeneracy/polarization enters the rate.
  4. [§II.1, Eq. (1)] The refractive index n_D = 2.1 enters linearly in the rate; a source or calculation for this value and any local-field correction would strengthen reproducibility.
  5. [§IV Methods] The GW+BSE calculations use a 6×6×1 supercell, but no supercell-size convergence test is reported for the transition dipole or excitation energy. A short convergence check (e.g., 6×6×1 vs 8×8×1 for the first exciton) would increase confidence in the quantitative lifetime.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the radiative-lifetime prediction is an ab initio GW+BSE result, benchmarked against external experiments; self-citations are auxiliary.

full rationale

The central claim—dipole-allowed 3E emission with τrad≈1 μs in rBN—is derived by computing the transition dipole μ=0.8 D from GW+BSE and inserting it into the standard Einstein relation Eq. (1); neither μ nor E_ZPL is fitted to the target rBN emission. The ≥10× comparison uses an external hBN baseline (>10 μs, Ref. [25]) and is therefore not a self-consistency statement. Independent benchmarks anchor the calculations: the ground-state ZFS (3.44 GHz) matches the external ODMR experiment [28] (≈3.45 GHz), and the calculated hyperfine tensors reproduce the observed seven-line ODMR broadening. The only overlapping-author citations ([29] for T1, [37]-[39] for HR/JT implementations) support auxiliary spin-coherence or methodological statements, not the radiative lifetime itself. The authors also explicitly caution that the vertical spectrum is 'not intended for direct quantitative comparison with experiment.' The non-standard HSE mixing fraction (0.32), the use of a vertical ground-state-geometry dipole for an emitting state with a large Jahn-Teller distortion (0.21 eV, S_E=3.12), and the uncalculated nonradiative rate are accuracy/validity concerns rather than circularity: none of these steps defines the predicted quantity in terms of itself.

Assumptions & free parameters 3 free parameters · 5 assumptions · 0 invented entities

The central radiative-rate prediction rests on the group-theory selection rule, the GW+BSE excited-state composition, and the Huang–Rhys lineshape model; these are mostly standard toolkit assumptions in this subfield. The main nonstandard inputs are the 0.32 exact-exchange fraction and the implicit assumption that nonradiative decay is unchanged in rBN. No new physical entities are introduced; the Ham reduction factor is a derived quantity, not an invented entity.

free parameters (3)
  • HSE exact-exchange fraction = 0.32
    Standard HSE06 uses 0.25; the paper does not justify 0.32. This choice can shift defect-level energies and thus excitation energies, so it is a hand-chosen parameter that affects the central results.
  • Refractive index n_D at ZPL = 2.1
    Input from literature for rBN, used in Eq. (1) to convert dipole moment to lifetime. Not fitted here, but its uncertainty directly scales τrad.
  • ZPL broadening γ (lineshape) = not specified
    Supplementary Eq. S11 uses γ 'chosen to reproduce the experimental broadening'; the 300 K PL spectrum in Fig. 2 depends on this choice.
assumptions (5)
  • standard math D3h and C3v selection rules (group theory)
    Used to claim the transition is allowed in rBN but forbidden in hBN (Section II).
  • domain assumption GW+BSE accurately describes the strongly correlated intra-defect excitations of V_B^-
    The method is validated against hBN in Ref [26], but applied here to rBN; the excited-state composition (a^2=0.57, 2b^2=0.32) comes from this.
  • domain assumption Huang–Rhys displaced-oscillator model with a single set of modes applies to the PL lineshape
    Supplementary Note 1; assumes identical force constants in ground and excited states.
  • domain assumption Nonradiative decay rate in rBN is comparable to hBN
    Implicit when the paper equates radiative rate enhancement with emitted intensity enhancement and RT single-defect addressability.
  • ad hoc to paper HSE(0.32) level ordering/energies are a correct starting point
    The 0.32 exact-exchange fraction is not derived; the evGW0 correction is small (Supplementary Table 3), so final results inherit the HSE starting point.

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Cite this review

Pith. "Pith review of Enhanced Emission from Boron-Vacancy Center in Rhombohedral Boron Nitride." pith.science (2026). https://pith.science/paper/IDT6WNEY

@misc{pith2026260321422,
  author       = {Pith},
  title        = {Pith review of: Enhanced Emission from Boron-Vacancy Center in Rhombohedral Boron Nitride},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/IDT6WNEY}},
  note         = {Machine review of arXiv:2603.21422}
}
read the original abstract

Boron nitride is a layered crystal whose properties depend on how its atomic sheets are stacked. Its negatively charged boron vacancy is a well-established magnetic defect that can be prepared and read out optically, but in the common hexagonal form it emits very little light, because the symmetry of the surrounding lattice forbids the relevant optical transition. Here we show, using first-principles calculations, that stacking the sheets in the rhombohedral sequence instead removes this restriction and increases the emitted intensity by one to two orders of magnitude, while the magnetic properties remain comparable or improve. We predict that the resulting emission is bright enough for a single defect to be addressed at room temperature, and that a sharp emission line, absent in the hexagonal form, should appear on cooling. Stacking order therefore acts as a design parameter for tailoring the quantum properties of defects embedded in layered materials.

Figures

Figures reproduced from arXiv: 2603.21422 by the authors.

Figure 1
Figure 1. FIG. 1. Electronic structure of V [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Photoluminescence spectrum of V [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗

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Works this paper leans on

61 extracted references · 3 canonical work pages

  1. [28]

    Ivády, G

    V. Ivády, G. Barcza, G. Thiering, S. Li, H. Hamdi, J.- P. Chou, Ö. Legeza, and A. Gali, Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride, npj Computational Materials6, 41 (2020)

    2020

  2. [25]

    Udvarhelyi, T

    P. Udvarhelyi, T. Clua-Provost, A. Durand, J. Li, J. H. Edgar, B. Gil, G. Cassabois, V. Jacques, and A. Gali, A planar defect spin sensor in a two-dimensional material susceptible to strain and electric fields, npj Computa- tional Materials9, 1 (2023), number: 1

    2023

  3. [1]

    Optical properties For V− B in rBN, we find several occupied defect levels of fully symmetrica 1 and doubly degenerateesymme- a1ex ey b c a d 1.4 0.0 0.1 0.2 0.3 0.4 8 6 4 2 1.6 0.64 Debye 𝜏rad ≈1.4 μs 𝜏rad ≈0.26 μs 0.97 Debye 1.8 2.0 Energy (eV) Absorption (a.u.) 2.2 2.4 ex a1 0.39 Debye x or y x or y x or y x or y polarization polarization polarization ...

  4. [2]

    The respective hyperfine constants are listed in Supplementary Tables 1 and 2

    Spin properties The 3A2 ground state’s spin density is localized on the three nitrogen dangling bonds (see Supplementary Fig- ure 2). The respective hyperfine constants are listed in Supplementary Tables 1 and 2. The C 3v crystal field 4 Wavelength(nm) Photoluminescence (arb.u.) 600 700 800 900 1000 1100 1200 1300 1400 1 2 0 3 4 4 K 300 K ħω: Phonon energ...

  5. [3]

    Olovsson and M

    W. Olovsson and M. Magnuson, Rhombohedral and tur- bostratic boron nitride polytypes investigated by x-ray absorption spectroscopy, The Journal of Physical Chem- 6 istry C126, 21101 (2022)

    2022

  6. [4]

    Zanfrognini, A

    M. Zanfrognini, A. Plaud, I. Stenger, F. Fossard, L. Sponza, L. Schué, F. Paleari, E. Molinari, D. Varsano, L. Wirtz,et al., Distinguishing different stackings in lay- ered materials via luminescence spectroscopy, Physical Review Letters131, 206902 (2023)

    2023

  7. [5]

    Moret, A

    M. Moret, A. Rousseau, P. Valvin, S. Sharma, L. Souqui, H. Pedersen, H. Högberg, G. Cassabois, J. Li, J. Edgar, et al., Rhombohedral and turbostratic boron nitride: X- ray diffraction and photoluminescence signatures, Ap- plied Physics Letters119(2021)

    2021

  8. [6]

    J. Qi, C. Ma, Q. Guo, C. Ma, Z. Zhang, F. Liu, X. Shi, L. Wang, M. Xue, M. Wu, P. Gao, H. Hong, X. Wang, E. Wang, C. Liu, and K. Liu, Stacking-controlled growth ofrbncrystallinefilmswithhighnonlinearopticalconver- sion efficiency up to 1%, Advanced Materials36, 2303122 (2024)

    2024

Show all 61 references
  1. [7]

    Iwański, K

    J. Iwański, K. P. Korona, M. Tokarczyk, G. Kowalski, A. K. Dąbrowska, P. Tatarczak, I. Rogala, M. Bilska, M. Wójcik, and S. Kret, Revealing polytypism in 2d boron nitride with uv photoluminescence, npj 2D Ma- terials and Applications8, 72 (2024)

    2024

  2. [8]

    L. Wang, J. Qi, W. Wei, M. Wu, Z. Zhang, X. Li, H. Sun, Q. Guo, M. Cao, Q. Wang, C. Zhao, Y. Sheng, Z. Liu, C. Liu, M. Wu, Z. Xu, W. Wang, H. Hong, P. Gao, M. Wu, Z.-J. Wang, X. Xu, E. Wang, F. Ding, X. Zheng, K. Liu, and X. Bai, Bevel-edge epitaxy of ferroelectric rhombohedra...

    2024

  3. [9]

    T. T. Tran, K. Bray, M. J. Ford, M. Toth, and I. Aharonovich, Quantum emission from hexagonal boron nitride monolayers, Nature Nanotechnology11, 37 (2016)

    2016

  4. [10]

    Shotan, H

    Z. Shotan, H. Jayakumar, C. R. Considine, M. Mackoit, H. Fedder, J. Wrachtrup, A. Alkauskas, M. W. Doherty, V. M. Menon, and C. A. Meriles, Photoinduced Modi- fication of Single-Photon Emitters in Hexagonal Boron Nitride, ACS Photonics3, 2490 (2016)

    2016

  5. [11]

    L. J. Martínez, T. Pelini, V. Waselowski, J. R. Maze, B.Gil, G.Cassabois,andV.Jacques,Efficientsinglepho- ton emission from a high-purity hexagonal boron nitride crystal, Physical Review B94, 121405 (2016)

    2016

  6. [12]

    Bourrellier, S

    R. Bourrellier, S. Meuret, A. Tararan, O. Stéphan, M. Kociak, L. H. G. Tizei, and A. Zobelli, Bright UV Single Photon Emission at Point Defects in h-BN, Nano Letters16, 4317 (2016)

    2016

  7. [13]

    Chejanovsky, A

    N. Chejanovsky, A. Mukherjee, J. Geng, Y.-C. Chen, Y. Kim, A. Denisenko, A. Finkler, T. Taniguchi, K. Watanabe, D. B. R. Dasari, P. Auburger, A. Gali, J. H. Smet, and J. Wrachtrup, Single-spin resonance in a van der Waals embedded paramagnetic defect, Nature Materials20, 1079 ...

    2021

  8. [14]

    H. L. Stern, Q. Gu, J. Jarman, S. Eizagirre Barker, N. Mendelson, D. Chugh, S. Schott, H. H. Tan, H. Sirringhaus, I. Aharonovich, and M. Atatüre, Room- temperature optically detected magnetic resonance of single defects in hexagonal boron nitride, Nature com- munications13, 618 (2022)

    2022

  9. [15]

    N.-J. Guo, S. Li, W. Liu, Y.-Z. Yang, X.-D. Zeng, S. Yu, Y. Meng, Z.-P. Li, Z.-A. Wang, L.-K. Xie, R.-C. Ge, J.-F. Wang, Q. Li, J.-S. Xu, Y.-T. Wang, J.-S. Tang, A. Gali, C.-F. Li, and G.-C. Guo, Coherent control of an ultra- bright single spin in hexagonal boron nitride at ro...

    2023

  10. [16]

    R. N. Patel, R. E. K. Fishman, T.-Y. Huang, J. A. Gus- dorff, D. A. Fehr, D. A. Hopper, S. A. Breitweiser, B. Po- rat, M. E. Flatté, and L. C. Bassett, Room Tempera- ture Dynamics of an Optically Addressable Single Spin in Hexagonal Boron Nitride, Nano Letters24, 7623 (2024)

    2024

  11. [17]

    H. L. Stern, C. M. Gilardoni, Q. Gu, S. Eizagirre Barker, O. F. J. Powell, X. Deng, S. A. Fraser, L. Follet, C. Li, A. J. Ramsay, H. H. Tan, I. Aharonovich, and M. Atatüre, A quantum coherent spin in hexagonal boron nitride at ambient conditions, Nature Materials , 1 (2024)

    2024

  12. [18]

    X. Gao, S. Vaidya, K. Li, Z. Ge, S. Dikshit, S. Zhang, P. Ju, K. Shen, Y. Jin, Y. Ping, and T. Li, Single nuclear spin detection and control in a van der Waals material, Nature643, 943 (2025)

    2025

  13. [19]

    Auburger and A

    P. Auburger and A. Gali, Towards ab initio identification of paramagnetic substitutional carbon defects in hexag- onal boron nitride acting as quantum bits, Phys. Rev. B 104, 075410 (2021)

    2021

  14. [20]

    S. Li, A. Pershin, and A. Gali, Quantum emission from coupled spin pairs in hexagonal boron nitride, Nature Communications16, 5842 (2025)

    2025

  15. [21]

    I. O. Robertson, B. Whitefield, S. C. Scholten, P. Singh, A. J. Healey, P. Reineck, M. Kianinia, G. Barcza, V. Ivády, D. A. Broadway, I. Aharonovich, and J.-P. Teti- enne, A charge transfer mechanism for optically address- able solid-state spin pairs, Nature Physics , 1 (2025)

    2025

  16. [22]

    Whitefield, H

    B. Whitefield, H. Z. J. Zeng, J. Liddle-Wesolowski, I. O. Robertson, A. Ganyecz, V. Ivády, K. Watanabe, T. Taniguchi, M. Toth, J.-P. Tetienne, I. Aharonovich, and M. Kianinia, Narrowband quantum emitters in hexagonal boron nitride with optically addressable spins, Nature Mater...

    2026

  17. [23]

    Abdi, J.-P

    M. Abdi, J.-P. Chou, A. Gali, and M. B. Plenio, Color Centers in Hexagonal Boron Nitride Monolayers: A Group Theory and Ab Initio Analysis, ACS Photonics 5, 1967 (2018)

    1967

  18. [24]

    Gottscholl, M

    A. Gottscholl, M. Kianinia, V. Soltamov, S. Orlin- skii, G. Mamin, C. Bradac, C. Kasper, K. Krambrock, A. Sperlich, M. Toth, I. Aharonovich, and V. Dyakonov, Initialization and read-out of intrinsic spin defects in a van der waals crystal at room temperature, Nature ma- terial...

    2020

  19. [26]

    J. E. Fröch, L. P. Spencer, M. Kianinia, D. D. Toton- jian, M. Nguyen, A. Gottscholl, V. Dyakonov, M. Toth, S. Kim, and I. Aharonovich, Coupling Spin Defects in Hexagonal Boron Nitride to Monolithic Bullseye Cavi- ties, Nano Letters21, 6549 (2021)

    2021

  20. [27]

    J. R. Reimers, J. Shen, M. Kianinia, C. Bradac, I. Aharonovich, M. J. Ford, and P. Piecuch, Photolumi- nescence, photophysics, and photochemistry of the vb- defect in hexagonal boron nitride, Physical Review B 102, 144105 (2020)

    2020

  21. [29]

    Libbi, P

    F. Libbi, P. M. M. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari, Phonon-assisted luminescence in defect 7 centers from many-body perturbation theory, Physical Review Letters128, 167401 (2022)

    2022

  22. [30]

    A. Gale, M. Kianinia, J. Horder, C. Tweedie, M. Sing- hal, D. Scognamiglio, J. Qi, K. Liu, C. Verdi, I. Aharonovich, and M. Toth, Quantum Emit- ters in Rhombohedral Boron Nitride, Advanced Optical Materials13, e00593 (2025), _eprint: https://advanced.onlinelibrary.wiley.com/do...

    2025 doi

  23. [31]

    Estaji, I

    N. Estaji, I. A. Sarsari, G. Thiering, and A. Gali, Spin-phonon relaxation of boron-vacancy centers in two- dimensional boron nitride polytypes, arXiv preprint arXiv:2504.00154 (2025)

    2025

  24. [32]

    Huang and A

    K. Huang and A. Rhys, Theory of light absorption and non-radiative transitions in f-centres, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences204, 406 (1950)

    1950

  25. [33]

    Kubo and Y

    R. Kubo and Y. Toyozawa, Application of the method of generating function to radiative and non-radiative tran- sitions of a trapped electron in a crystal, Progress of The- oretical Physics13, 160–182 (1955)

    1955

  26. [34]

    de Jong, L

    M. de Jong, L. Seijo, A. Meijerink, and F. T. Rabouw, Resolving the ambiguity in the relation between stokes shift and huang–rhys parameter, Physical Chemistry Chemical Physics17, 16959–16969 (2015)

    2015

  27. [35]

    Alkauskas, B

    A. Alkauskas, B. B. Buckley, D. D. Awschalom, and C. G. Van de Walle, First-principles theory of the luminescence lineshape for the triplet transition in diamond nv centres, New Journal of Physics16, 073026 (2014)

    2014

  28. [36]

    Y. Jin, M. Govoni, G. Wolfowicz, S. E. Sullivan, F. J. Heremans, D. D. Awschalom, and G. Galli, Photolumi- nescence spectra of point defects in semiconductors: Val- idation of first-principles calculations, Physical Review Materials5, 084603 (2021)

    2021

  29. [37]

    Lax, The franck-condon principle and its application to crystals, The Journal of chemical physics20, 1752 (1952)

    M. Lax, The franck-condon principle and its application to crystals, The Journal of chemical physics20, 1752 (1952)

    1952

  30. [38]

    Kehayias, M

    P. Kehayias, M. W. Doherty, D. English, R. Fischer, A. Jarmola, K. Jensen, N. Leefer, P. Hemmer, N. B. Manson, and D. Budker, Infrared absorption band and vibronic structure of the nitrogen-vacancy center in dia- mond, Phys. Rev. B88, 165202 (2013)

    2013

  31. [39]

    A. Gali, T. Demján, M. Vörös, G. Thiering, E. Can- nuccia, and A. Marini, Electron–vibration coupling induced renormalization in the photoemission spec- trum of diamondoids, Nature Communications7, 10.1038/ncomms11327 (2016)

    2016 doi

  32. [40]

    Thiering and A

    G. Thiering and A. Gali, Ab initio calculation of spin- orbit coupling for an nv center in diamond exhibiting dynamic jahn-teller effect, Physical Review B96, 081115 (2017)

    2017

  33. [41]

    B. Toth, A. Gali, and G. Thiering, Exe.py: Ab initio finestructureparametersfortrigonaldefectqubitswithin the e⊗e jahn-teller case (2025), arXiv:2512.05704 [cond- mat.mtrl-sci]

    2025

  34. [42]

    Thiering and A

    G. Thiering and A. Gali, Nuclear-spin relaxation in solid- state-defect quantum bits via electron-phonon coupling in the optically excited state, Phys. Rev. Appl.24, 044027 (2025)

    2025

  35. [43]

    Mathur, A

    N. Mathur, A. Mukherjee, X. Gao, J. Luo, B. A. McCul- lian, T. Li, A. N. Vamivakas, and G. D. Fuchs, Excited- state spin-resonance spectroscopy of v− B defect centers in hexagonal boron nitride, Nature Communications13, 10.1038/s41467-022-30772-z (2022)

    2022 doi

  36. [44]

    Baber, R

    S. Baber, R. N. E. Malein, P. Khatri, P. S. Keatley, S. Guo, F. Withers, A. J. Ramsay, and I. J. Luxmoore, Excited state spectroscopy of boron vacancy defects in hexagonal boron nitride using time-resolved optically de- tected magnetic resonance, Nano Letters22, 461–467 (2021)

    2021

  37. [45]

    P. Yu, H. Sun, M. Wang, T. Zhang, X. Ye, J. Zhou, H. Liu, C.-J. Wang, F. Shi, Y. Wang, and J. Du, Excited- state spectroscopy of spin defects in hexagonal boron ni- tride, Nano Letters22, 3545–3549 (2022)

    2022

  38. [46]

    Z. Mu, H. Cai, D. Chen, J. Kenny, Z. Jiang, S. Ru, X. Lyu, T. S. Koh, X. Liu, I. Aharonovich, and W. Gao, Excited-state optically detected magnetic resonance of spin defects in hexagonal boron nitride, Phys. Rev. Lett. 128, 216402 (2022)

    2022

  39. [47]

    X. Gao, S. Vaidya, K. Li, P. Ju, B. Jiang, Z. Xu, A. E. L. Allcca, K. Shen, T. Taniguchi, K. Watanabe, S. A. Bhave, Y. P. Chen, Y. Ping, and T. Li, Nuclear spin polarization and control in hexagonal boron nitride, Nature Materials21, 1024–1028 (2022)

    2022

  40. [48]

    P. E. Blöchl, Projector augmented-wave method, Physi- cal review B50, 17953 (1994)

    1994

  41. [49]

    Kresse and J

    G. Kresse and J. Hafner, Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium, Physical Review B49, 14251 (1994)

    1994

  42. [50]

    Kresse and J

    G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical review B54, 11169 (1996)

    1996

  43. [51]

    A. Gali, E. Janzén, P. Deák, G. Kresse, and E. Kaxiras, Theory of spin-conserving excitation of the n-v-center in diamond, Physical review letters103, 186404 (2009)

    2009

  44. [52]

    Szász, T

    K. Szász, T. Hornos, M. Marsman, and A. Gali, Hyper- fine coupling of point defects in semiconductors by hybrid density functional calculations: The role of core spin po- larization, Phys. Rev. B88, 075202 (2013)

    2013

  45. [53]

    Bodrog and A

    Z. Bodrog and A. Gali, The spin–spin zero-field splitting tensor in the projector-augmented-wave method, Journal of Physics: Condensed Matter26, 015305 (2013)

    2013

  46. [54]

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid func- tionals based on a screened coulomb potential, The Jour- nal of chemical physics118, 8207 (2003)

    2003

  47. [55]

    Biktagirov, W

    T. Biktagirov, W. G. Schmidt, and U. Gerstmann, Spin decontamination for magnetic dipolar coupling calcula- tions: Application to high-spin molecules and solid-state spin qubits, Physical Review Research2, 022024 (2020)

    2020

  48. [56]

    Grimme, J

    S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, A con- sistent and accurate ab initio parametrization of density functional dispersion correction (dft-d) for the 94 ele- ments h-pu, The Journal of chemical physics132(2010)

    2010

  49. [57]

    Stoll and A

    S. Stoll and A. Schweiger, Easyspin, a comprehensive software package for spectral simulation and analysis in epr, Journal of magnetic resonance178, 42 (2006)

    2006

  50. [58]

    Attaccalite, M

    C. Attaccalite, M. Bockstedte, A. Marini, A. Rubio, and L. Wirtz, Coupling of excitons and defect states in boron- nitride nanostructures, Physical Review B—Condensed Matter and Materials Physics83, 144115 (2011)

    2011

  51. [59]

    Onida, L

    G. Onida, L. Reining, and A. Rubio, Electronic exci- tations: density-functional versus many-body green’s- function approaches, Reviews of modern physics74, 601 (2002)

    2002

  52. [60]

    Sponza, H

    L. Sponza, H. Amara, C. Attaccalite, S. Latil, T. Gal- vani, F. Paleari, L. Wirtz, and F. Ducastelle, Direct and indirect excitons in boron nitride polymorphs: A story of 8 atomic configuration and electronic correlation, Physical Review B98, 125206 (2018)

    2018

  53. [61]

    M. J. Rayson and P. R. Briddon, First principles method for the calculation of zero-field splitting tensors in peri- odic systems, Phys. Rev. B77, 035119 (2008). 1 Supplemental Material SUPPLEMENT AR Y NOTE 1: APPLICA TION OF HUANG-RHYS THEOR Y Within the Huang-Rhys (HR) theor...

    2008

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