A new defect center in type Ib diamond inducing one phonon infrared absorption: The Y center

Hainschwang, Thomas; Fritsch, Emmanuel; Notari, Franck; Rondeau, B.

doi:10.1016/j.diamond.2011.11.002

Cited by 41 publications

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References 13 publications

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“…This work, based on all electron, Gaussian type orbitals, B3LYP calculations and periodic supercells has provided an accurate description of the lattice and band structures, charge and unpaired spin density distributions and vibrational frequencies of the nitrogen substitution defect, N s , in diamond by comparison with available photoconduction and optical absorption 51,52,93 , IR 27,32,33,[36][37][38] and Raman 31 , and EPR 42 and ENDOR 41,43 data.…”

Section: Resultsmentioning

confidence: 99%

“…In addition to the characteristic C-centre, such material also contains A-centres (vicinal N s pairs), and, in some cases, X-centres, N + ). 30 Furthermore, additional components, D, E and F centers, 34 G, H and I centers 95 , and recently a Y centre 36,37 have been further identified but not attributed to any specific defect. It is indeed clear that the identification of the unique features of a specific defect, such as the C-centre, in a pure IR spectrum is then not a simple task and requires a prior, or pre-existing, examination of a range of diamond samples by a decomposition procedure involving the subtraction of known spectral features of individual defect centres using one of the well assessed schemes proposed by Davies 96 , Clark and Davey 34,95 and by Woods.…”

Section: Ir and Raman Spectramentioning

confidence: 99%

“…28,29 On the other hand, synthetic diamonds produced by CVD (carbon vapour deposition) and controlled HTHP (high temperature high pressure) grow generally as type Ib, but often, with minor amounts of other defects. 30 The single substitutional defect, N S , leads to a distinctive IR spectrum with characteristic vibrational modes [31][32][33][34][35][36][37][38] at 1130 and 1344 cm −1 ; it also gives rise to the P1 electron paramagnetic resonance (EPR) signal, which is how it was first discovered in 1959. 39 Both the early EPR and subsequent ENDOR studies [39][40][41][42][43] have shown that the P1 centre has an effective spin of S = 1 2 , a C 3v symmetry with the nitrogen atom, N S , displaced away from one of its four neighbours, and that most of the unpaired spin is located on just one of the carbon atoms neighbouring N S .…”

Section: Introductionmentioning

confidence: 99%

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Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Ferrari

Salustro

Gentile

et al. 2018

Carbon

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This paper reports the fully-relaxed lattice and electronic structures, vibrational spectra, and hyperfine coupling constants of the substitutional Ns defect in diamond, derived from B3LYP calculations constructed from all-electron Gaussian basis sets and based on periodic supercells. Mulliken analyses of the charge and spin distributions indicate that the defect comprises a single unpaired electron distributed very largely over both the negatively-charged substituted site and one of the four nearest-neighbour carbon sites, which relaxes away from the impurity. This leads to a local C3v symmetry, with the nitrogen 'lone pair' lying along the C3 axis and pointed towards the 'dangling' bond of the shifted carbon neighbour. The calculated band gap is 5.85 eV, within which a singlyoccupied, majority spin donor band is found ∼2.9 eV above the valence band, and an unoccupied, minority spin acceptor band ∼0.9 eV below the conduction band. Atom-projected densities of states of the donor and acceptor levels show that, contrary to a widespread description, ∼30% only of the donor band derives from nitrogen states per se, with the majority weight corresponding to states associated with the shifted carbon atom. The defect formation energy is estimated to be ∼3.6 eV. The calculated IR spectrum of the impurity centre shows several features between 800 and 1400 cm −1 , all of which are absent in the perfect crystal, for symmetry reasons. These show substantial agreement with recent experimental observations. The calculated hyperfine constants related to the coupling of the unpaired electron spin to the N and C nuclei, for which the Fermi contact terms vary from over 200 MHz to less than 3 MHz, are generally in good agreement with the largest experimental values, both in terms of absolute magnitudes and site assignments. The agreement is less good for the smallest two values, for which the experimental assignments are less certain. The results lend support to previous suggestions that some of the weaker lines in the observed spectra, notably those below ∼7 MHz, which are difficult to assign unambiguously, might result from the overlap of lines from different sites.

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Section: Resultsmentioning

confidence: 99%

Section: Ir and Raman Spectramentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Ferrari

Salustro

Gentile

et al. 2018

Carbon

View full text Add to dashboard Cite

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“…According to FTIR data the three cuboid diamonds are of mixed type IaA/Ib caused by the presence of A-center (pair of N atoms [11]) and C-center (single N atom [12]) with additional lines of unknown centers described as X (sharp peak at 1332 cm -1 ) and Y (superposition with a maximum at 1140-1150 cm -1 ) [13,14]. The nitrogen content (N = NA+NC) in studied diamonds shows little variations from 24 to 133 ppm and is commonly higher in the central zones ( Table 1).…”

Section: Nitrogen Content and Aggregation Statementioning

confidence: 99%

The Carbon and Nitrogen Isotope Characteristics of Type Ib-IaA Cuboid Diamonds from Alluvial Placers in the Northeastern Siberian Platform

Zedgenizov¹,

Reutsky²,

Wiedenbeck³

2017

Preprint

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Cuboid diamonds are particularly common in the placers of the northeastern Siberian platform but their origin remains unclear. These crystals usually range in color from dark yellow to orange and more interestingly, are characterized by unusual low aggregated nitrogen impurities (non-aggregated C-center) suggesting a short residence time and/or low temperatures at which they have been stored in the mantle. In order to track possible isotopic signature that could help deciphering cuboid diamond's crystallization processes, δ 13 C values, δ 15 N values and nitrogen contents have been determined in-situ in three samples using secondary ion mass spectrometry (SIMS), whereas nitrogen aggregation state have been determined by FTIR spectroscopy. The samples fall out the δ 13 C vs. δ 15 N field of canonical mantle composition. Different scale of carbon and nitrogen fractionation may produce the observed variations. Alternatively, mixing of mantle and crustal material would obscure initial co-variations of δ 13 C values with δ 15 N or nitrogen content.

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“…According to FTIR data, the three cuboid diamonds are of mixed type IaA/Ib caused by the presence of an A-center (pair of N atoms [11]) and C-center (single N atom [12]) with additional lines of unknown centers described as X (a sharp peak at 1332 cm −1 ) and Y (a superposition with a maximum at 1140-1150 cm −1 ) [13,14]. The nitrogen content (N = N A + N C ) in studied diamonds shows little variations from 24 to 133 ppm and is commonly higher in the central zones ( Table 1).…”

Section: Nitrogen Content and Aggregation Statementioning

confidence: 99%

The Carbon and Nitrogen Isotope Characteristics of Type Ib-IaA Cuboid Diamonds from Alluvial Placers in the Northeastern Siberian Platform

2017

View full text Add to dashboard Cite

Cuboid diamonds are particularly common in the placers of the northeastern Siberian platform, but their origin remains unclear. These crystals usually range in color from dark yellow to orange and, more interestingly, are characterized by unusual low aggregated nitrogen impurities (non-aggregated C-center), suggesting a short residence time and/or low temperatures at which they have been stored in the mantle. In order to track possible isotopic signature that could help deciphering cuboid diamond's crystallization processes, δ 13 C values, δ 15 N values, and nitrogen concentrations have been determined in situ in three samples using secondary ion mass spectrometry (SIMS), whereas nitrogen aggregation states have been determined by FTIR spectroscopy. The samples fall out of the δ 13 C vs. δ 15 N field of canonical mantle composition. Different scales of carbon and nitrogen fractionation may produce the observed variations. Alternatively, mixing mantle and crustal material would obscure initial co-variations of δ 13 C values with δ 15 N or nitrogen content.

show abstract

A new defect center in type Ib diamond inducing one phonon infrared absorption: The Y center

Cited by 41 publications

References 13 publications

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

The Carbon and Nitrogen Isotope Characteristics of Type Ib-IaA Cuboid Diamonds from Alluvial Placers in the Northeastern Siberian Platform

The Carbon and Nitrogen Isotope Characteristics of Type Ib-IaA Cuboid Diamonds from Alluvial Placers in the Northeastern Siberian Platform

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