Investigation of nickel lattice sites in diamond: Density functional theory and x-ray absorption near-edge structure experiments

Gheeraert, Etienne; Kumar, Amit; Bustarret, Étienne; Ranno, Laurent; Magaud, Laurence; Joly, Yves; Pascarelli, S.; Ruffoni, M. P.; Avasthi, D.K.; Kanda, H.

doi:10.1103/physrevb.86.054116

Cited by 10 publications

(8 citation statements)

References 57 publications

(68 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In fact, because they are less compact, they cause the increase in the bond length. These results are somewhat compatible with theoretical and experimental results of Lathiotakis et al [20].…”

Section: Geometrical Structuressupporting

confidence: 93%

See 1 more Smart Citation

Theoretical Study of the Electronic Properties of Nickel Clusters

Yamina¹

2020

J. Nano- Electron. Phys.

View full text Add to dashboard Cite

Low-energy geometry and electronic structures of nickel (Nin) clusters, where the number of atoms n constituting these clusters ranges from 2 to 10, have been obtained based on density functional theory (DFT) with the use of Generalized Gradient Approximation (GGA) taken from SIESTA method. By searching for clusters with low-energy structures, new structures with low-energies were obtained. For each cluster size, the average bond length, binding energy, HOMO-LUMO gap, second difference in energy, Vertical Ionization Potential (VIP), adiabatic ionization potential (AIP) and finally the Density of States (DOS) were calculated by this method. Low-energy structures of clusters are even for values n ≤ 6, while stability showed that the cluster Ni10 has the highest value of the binding energy. The VIP, AIP and HOMO-LUMO gap show clear oscillations at odd and even values, indicating that Ni2,4,6,8,10 clusters have a higher stability compared to their neighboring clusters. The second difference in energy shows and confirms the stability of the aforementioned clusters. The results also show the DOS of the clusters studied near the Fermi level and the relation of oscillation behavior witnessed by odd and even clusters in the number of atoms with their stability. In this research, I succeeded in studying some clusters of nickel Nin using DFT, tackling their structural aspects as well as their electronic properties.

show abstract

Section: Geometrical Structuressupporting

confidence: 93%

“…Actually, this result is close to theoretical results of Basch et al and Mlynarsky et al [18,19] and experimental results of the average bond length in the work quoted in Ref. [20].…”

Section: Geometrical Structuressupporting

confidence: 92%

Theoretical Study of the Electronic Properties of Nickel Clusters

Yamina¹

2020

J. Nano- Electron. Phys.

View full text Add to dashboard Cite

show abstract

“…This indicates that different structural configurations are possible for the same impurity and/or that the centres are extremely sensitive to local strain fields. Therefore, an unequivocal attribution of their spectral features to specific defect complexes requires particular care: to this scope, complementary techniques such as vibrionic [54] and stress-dependent [55] photoluminescence (PL) spectrometry measurements, EPR [56][57][58] and XANES [59] can provide useful information. As a matter of fact, several works reported promising NIR-emitting single colour centres in diamond with tentative (if any) attributions [53,[60][61][62].…”

mentioning

confidence: 99%

Native NIR-emitting single colour centres in CVD diamond

et al. 2014

View full text Add to dashboard Cite

Single-photon sources are a fundamental element for developing quantum technologies, and sources based on colour centres in diamonds are among the most promising candidates. The well-known nitrogen vacancy centres are characterized by several limitations, and thus few other defects have recently been considered. In the present work, we characterize, in detail, native efficient single colour centres emitting in the near infra-red (λ = 740-780 nm) in both standard IIa single-crystal and electronic-grade polycrystalline commercial chemical vapour deposited (CVD) diamond samples. In the former case, a hightemperature (T > 1000°C) annealing process in vacuum is necessary to induce the formation/activation of luminescent centres with good emission properties, while in the latter case the annealing process has marginally beneficial effects on the number and performance of native centres in commercially available samples. Although displaying significant variability in several photo-physical properties (emission wavelength, emission rate instabilities, saturation behaviours), these centres generally display appealing photophysical properties for Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. applications as single photon sources: short lifetimes (0.7-3 ns), high emission rates (∼50-500 × 10 3 photons s −1 ) and strongly (>95%) polarized light. The native centres are tentatively attributed to impurities incorporated in the diamond crystal during the CVD growth of high-quality type-IIa samples, and offer promising perspectives in diamond-based photonics.Single photon sources represent a key element for developing quantum technologies [1][2][3][4]. Diamond offers a promising platform for the implementation of single-photon-emitter architectures, due to the vast range of available luminescent defects [5,6] with suitable emission properties that can be allocated in a broadly transparent crystal structure. The nitrogenvacancy (NV − ) complex has established a prominent role as a single photon emitter in several pioneering works [7-9], due to its ubiquity, quantum efficiency and well-understood electronic transition structure [10]. In the last decade, single NV − emitters were successfully employed to implement quantum cryptography schemes [11][12][13][14] as well as more fundamental demonstrations of quantum complementarity and entanglement [15][16][17][18]. At the same time, the research in diamond-based single-photon sources has broadened to new types of defects, with the goal of overcoming some inherent limitations in the NV − centre, namely its strong phonon coupling, relatively long lifetime and charge-state blinking. In particular, the identification of centres emitting in the near-infrared (NIR) offers the perspective of combining diamond colour centres with Si-based photodetectors in the spectral range where they are maximally efficient...

show abstract

“…Moreover, recent density functional theory (DFT) calculations coupled with X-ray absorption spectroscopy measurements performed on Sample B, suggest the incorporation of nickel as a divacancy complex, in which interstitial Ni is placed at the midpoint between two vacancies. 30 However, the first principles calculations of Larico et al 21 suggest that the (VNiV) + complex has C 2h symmetry with the Ni related electronic states resonant and inert inside the valence band. First principles calculations of defects in diamond are in general complicated due to the need to take into account possible relaxations of neigh-boring carbon atoms which can alter both the energy and the symmetry of the center.…”

Section: Discussionmentioning

confidence: 99%

High-field magnetospectroscopy to probe the1.4-eV Ni color center in diamond

et al. 2012

View full text Add to dashboard Cite

A magneto-optical study of the 1.4 eV Ni color center in boron-free synthetic diamond, grown at high pressure and high temperature, has been performed in magnetic fields up to 56 T. The data is interpreted using the effective spin Hamiltonian of Nazaré, Nevers and Davies [Phys. Rev. B 43, 14196 (1991)] for interstitial Ni + with the electronic configuration 3d 9 and effective spin S = 1/2. Our results unequivocally demonstrate the trigonal symmetry of the defect which preferentially aligns along the [111] growth direction on the (111) face, but reveal the shortcomings of the crystal field model for this particular defect.

show abstract

Investigation of nickel lattice sites in diamond: Density functional theory and x-ray absorption near-edge structure experiments

Cited by 10 publications

References 57 publications

Theoretical Study of the Electronic Properties of Nickel Clusters

Theoretical Study of the Electronic Properties of Nickel Clusters

Native NIR-emitting single colour centres in CVD diamond

High-field magnetospectroscopy to probe the1.4-eV Ni color center in diamond

Contact Info

Product

Resources

About