Ab initio modeling of the electronic and spin properties of the [NV]− centers in diamond nanocrystals

Pushkarchuk, V. A.; Kilin, S. Ya.; Низовцев, А. П.; Pushkarchuk, A. L.; Борисенко, В. Е.; Borczyskowski, C. von; Филонов, А. Б.

doi:10.1134/1.2034611

Cited by 17 publications

(17 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus the optical transitions detected in the absorption and fluorescence spectra are mainly due to electrons populating energy levels which correspond to wavefunctions describing the upper occupied state (α spin). These results are consistent with our calculations on localization of the spin density for analogous structures [28][29][30][31][32] and with the results of [25] for bulk diamond.…”

supporting

confidence: 95%

“…To date, calculations have been carried out only for bulk diamond samples [6,[25][26][27]. In [28][29][30][31][32] the spin properties of such nanostructures were mainly studied. In this paper, we focus special attention on quantum chemical modeling of the spatial and electronic structure of diamond nanocrystals passivated by hydrogen atoms not containing defects or containing [NV] -centers.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Modeling the atomic and electronic structure of diamond nanocrystals containing [NV]− centers by the density functional method

et al. 2007

Self Cite

View full text Add to dashboard Cite

We have used the density functional method to model the atomic and electronic structure of diamond nanocrystals passivated by hydrogen atoms and either not containing defects or containing a single [NV]-center. We have shown that in all cases, after relaxation the nanocrystals are formed as diamond-like structures.We have studied the features of the electronic structure of the nanocrystals. We have analyzed in detail the mechanism for the formation of energy levels in the bandgap due to [NV] -centers. We have established that the optical absorption and fluorescence spectra for the [NV] -centers are mainly associated with transitions of electrons between the highest occupied β orbitals (projection of the electron spin equal to +1/2) and lower unoccupied α orbitals (projection of the electron spin equal to -1/2). The results on the localization and energy position of the states in the bandgap match data obtained for the [NV] -center in bulk diamond.Introduction. In recent years, significant progress has been made in improving the technology for obtaining nanosized diamonds by detonation synthesis and chemical vapor deposition (CVD) (see, for example, [1, 2]), stimulated by the possibilities for broad application of nanodiamonds for making ultrathin, superhard coatings, nanocomposites, abrasive materials and lubricants, sorbents etc. A promising new area of application for nanodiamonds is using them to make cheap widescreen displays [3,4]. The indicated practical requirements have been why detailed study is needed of the structural, surface, spin, and optical properties of nanodiamonds, which are substantially different from the analogous properties of bulk diamond samples.While the properties of bulk diamond samples have been well studied in decades of studies by very different methods, including ab initio calculations [5-7], such study has still only begun for nanocrystalline diamond [8][9][10][11][12]. In particular, in [9-11] detailed ab initio calculations were performed for the structure, stability, and optical properties of nanosized diamonds. For nanodiamonds whose surface is passivated by hydrogen, in [11] it was demonstrated that quantum size effects are not important for x-ray emission and absorption spectra as the sizes of the nanoclusters decrease all the way down to 1 nm.Defects present in nanocrystalline diamond have a significant effect on its properties. In particular, substitutional defects (nitrogen, phosphorus, boron, silicon) and their combinations with vacancies create additional levels in the bandgap, and consequently such defects can be considered as isolated quantum systems, the weak coupling of which with the rigid lattice of the surrounding diamond is responsible for their exceptionally high photostability even at room temperature. This is important for practical use of such defects as sources of individual photons for quantum cryptographic systems now actively under development, the principal advantage of which is the impossibility of undetectable interception of transmitted information e...

show abstract

supporting

confidence: 95%

mentioning

confidence: 99%

Modeling the atomic and electronic structure of diamond nanocrystals containing [NV]− centers by the density functional method

et al. 2007

Self Cite

View full text Add to dashboard Cite

show abstract

“…1 From theoretical point of view, quantum confinement effects in such systems are under investigations. 4 Other properties such as spin distribution in nitrogen-vacancy defect 9 and fullerenelike surface reconstructions 10 have been studied recently. High quality H terminated C nanoparticles can be isolated from petroleum.…”

Section: Introductionmentioning

confidence: 99%

Comparison between stability, electronic, and structural properties of cagelike and spherical nanodiamond clusters

2007

View full text Add to dashboard Cite

Ab initio density functional theory calculations were used to investigate cohesive, electronic, and structural properties of cagelike and spherical hydrogen terminated nanoparticles of diamond. Unlike cagelike nanodiamond particles, the variation of calculated energies of spherical ones is not monotonic. The variation range of the calculated energies and bond lengths of cagelike nanoparticles is much tighter than the variation range of spherical ones. In contrast to spherical nanodiamond particles, the C-C bond lengths of all cagelike nanoclusters are very similar to the bond length of bulk diamond. The comparison of stability, electronic highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps, and structural properties of these two classes of nanodiamonds shows that the effects of spatial symmetry, morphology, and C-H atom ratio are more important than the effect of nanoparticle sizes.

show abstract

“…It is known however that the spin density at the three dangling bonds of the next nearest neighbour carbon atoms is largest. Roughly 70% of the electron spin density is expected here (Luszczek et al, 2004;Pushkarchuk et al, 2005). The natural abundance of the 13 C I= 2 1 nucleus is 1 %.…”

Section: Coherent Spin Manipulation and Dephasing Propertiesmentioning

confidence: 92%

Quantum Information Processing with Diamond

Jelezko¹,

Wrachtrup²

2014

View full text Add to dashboard Cite

Quantum computing is an attractive and multidisciplinary field, which became a focus for experimental and theoretical research during last decade. Among other systems, like ions in traps or superconducting circuits, solid-states based qubits are considered to be promising candidates for first experimental tests of quantum hardware. Here we report recent progress in quantum information processing with point defect in diamond. Qubits are defined as single spin states (electron or nuclear). This allows exploring long coherence time (up to seconds for nuclear spins at cryogenic temperatures). In addition, the optical transition between ground and excited electronic states allows coupling of spin degrees of freedom to the state of the electromagnetic field. Such coupling gives access to the spin state readout via spin-selective scattering of photon. This also allows using of spin state as robust memory for flying qubits (photons).2

show abstract

Ab initio modeling of the electronic and spin properties of the [NV]− centers in diamond nanocrystals

Cited by 17 publications

References 25 publications

Modeling the atomic and electronic structure of diamond nanocrystals containing [NV]− centers by the density functional method

Modeling the atomic and electronic structure of diamond nanocrystals containing [NV]− centers by the density functional method

Comparison between stability, electronic, and structural properties of cagelike and spherical nanodiamond clusters

Quantum Information Processing with Diamond

Contact Info

Product

Resources

About