Theory of Spin-Conserving Excitation of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>N</mml:mi><mml:mo>−</mml:mo><mml:msup><mml:mi>V</mml:mi><mml:mo>−</mml:mo></mml:msup></mml:math>Center in Diamond

Gali, Ádám; Janzén, Erik; Deák, Péter; Kresse, Georg; Kaxiras, Efthimios

doi:10.1103/physrevlett.103.186404

Cited by 247 publications

(188 citation statements)

References 30 publications

(36 reference statements)

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“…As a validation step of the computational strategy applied to LMI-vacancy complexes, we first applied the DDH hybrid functionals to the diamond NV center and a divacancy defect (the (hh)-divacancy) in 4H-SiC, which have the same C 3v symmetry as that of the complexes studied here; we compared our results with those already present in the literature 28,62,63 and found good agreement (see Fig. S2).…”

Section: A Electronic Properties Of Metal Ion-vacancy Complexesmentioning

confidence: 60%

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Seo

Govoni

et al. 2017

Phys. Rev. Materials

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The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ionvacancy complexes are promising qubit candidates in two binary crystals: 4H-SiC and w-AlN. In particular, we found that the formation of neutral Hf-and Zr-vacancy complexes is energetically favorable in both solids; these defects have spin-triplet ground states, with electronic structures similar to those of the diamond NV center and the SiC di-vacancy. Interestingly, they exhibit different spin-strain coupling characteristics, and the nature of heavy metal ions may allow for easy defect implantation in desired lattice locations and ensure stability against defect diffusion. In order to support future experimental identification of the proposed defects, we report predictions of their optical zero-phonon line, zero-field splitting and hyperfine parameters. The defect design concept identified here may be generalized to other binary semiconductors to facilitate the exploration of new solid-state qubits.

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Section: A Electronic Properties Of Metal Ion-vacancy Complexesmentioning

confidence: 60%

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Seo

Govoni

et al. 2017

Phys. Rev. Materials

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“…However, the excited state of the two defects may differ as the number of defect levels in the gap are different for the two defects. In the case of NV(−) the only possible excitation is to promote an electron from the 1a 1 level to the 2e level in the spin minority channel 45 . In the case of OV(0) one can promote an electron from the 2e level to the 3a 1 level in the spin majority channel or from the 1a 1 level to the 2e level in the spin minority channel.…”

Section: Discussion Of a Luminescence Center Associated With Oxygementioning

confidence: 99%

Characterization of oxygen defects in diamond by means of density functional theory calculations

Thiering¹,

Gali²

2016

Phys. Rev. B

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Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce oxygen contamination in diamond, however, the incorporation of oxygen into diamond crystal and the nature of oxygen-related point defects are largely unknown. Oxygen may be potentially interesting as a source of quantum bits or it may interact with other point defects which are well established solid state qubits. Here we employ plane-wave supercell calculations within density functional theory, in order to characterize the electronic and magneto-optical properties of various oxygen-related defects. Beside the trivial single interstitial and substitutional oxygen defects we also consider their complexes with vacancies and hydrogen atoms. We find that oxygen defects are mostly electrically active and introduce highly correlated orbitals that pose a challenge for density functional theory modeling. Nevertheless, we are able to identify the fingerprints of substitutional oxygen defect, the oxygen-vacancy and oxygen-vacancy-hydrogen complexes in the electron paramagnetic resonance spectrum. We demonstrate that first principles calculations can predict the motional averaging of the electron paramagnetic resonance spectrum of defects that are subject to Jahn-Teller distortion. We show that the high-spin neutral oxygen-vacancy defect exhibits very fast non-radiative decay from its optical excited state that might hinder to apply it as a qubit.

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“…Furthermore, these studies have relied on periodic boundary conditions, which cannot easily or accurately capture quantum confinement effects on optical properties of NV-containing nanodiamonds. 19,21,[30][31][32][33][34][35][36][37] Conversely, while linear response time dependent density functional theory (LR-TDDFT) along with multi-reference methods (i.e. CASSCF, MRCI, CASPT2) can provide more accurate results for excitation energies, relatively few computational studies on NV centers in nanodiamonds have been performed.…”

Section: -18mentioning

confidence: 99%

Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies

Petrone

Goings

2016

Phys. Rev. B

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Colored nitrogen-vacancy (NV) centers in nanosize diamonds (d∼5 nm) are promising probe materials, because their optical transitions are sensitive to mechanical, vibrational and spin changes in the surroundings. Here, a linear response time-dependent density functional theory approach is used to describe the optical transitions in several NV-doped diamond quantum dots (QDs) in order to investigate size effects on the absorption spectra. By computing the full optical spectrum up to band-to-band transitions, we analyze both the localized "pinned" mid-gap and the charge-transfer excitations for an isolated reduced NV center. Sub-band charge-transfer excitations are shown to be size dependent, involving the excitation of the dopant sp 3 electrons to the diamond conduction band. Additionally, the NV-doped systems exhibit characteristic sp 3 − sp 3 excitations whose experimental energies are reproduced well and do not depend on QD size. However, the NV position and global cluster symmetry can affect the amount of the energy splitting of the vertical excitation energies of the mid-gap transitions.

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Theory of Spin-Conserving Excitation of theN−V−Center in Diamond

Cited by 247 publications

References 30 publications

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Characterization of oxygen defects in diamond by means of density functional theory calculations

Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies

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