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Self-interstitial a...
Self-interstitial aggregation in diamond
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- Goss, J.P. (author)
- School of Physics, University of Exeter
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- Coomer, B.J. (author)
- School of Physics, University of Exeter
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- Jones, R. (author)
- School of Physics, University of Exeter
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- Shaw, T.D. (author)
- Department of Physics, University of Newcastle
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- Briddon, P.R. (author)
- Department of Physics, University of Newcastle
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- Rayson, Mark (author)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Öberg, Sven (author)
- Luleå tekniska universitet,Matematiska vetenskaper
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(creator_code:org_t)
- 2001
- 2001
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 63:19, s. 195208-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- First-principles methods are used to investigate the self-interstitial and its aggregates in diamond. The experimental assignment of the spin-1 R2 EPR center to the single interstitial has been questioned because of the small fine-structure term observed. We calculate the spin-spin interaction tensor for the three interstitial defects I1〈001〉, I2NN, and I3 and compare with the experimental D tensors. The results give support for the assignments of the single and di-interstitials to microscopic models and allow us to conclusively identify a recently observed EPR center, O3, with I3. This identification, in turn, suggests a low-energy structure for I4 and a generic model for an extended defect called the platelet. We also determine the optical properties of I1〈001〉 as well as its piezospectroscopic or stress tensor and find these to be in agreement with experiment. Several multi-interstitial defects are found to possess different structural forms which may coexist. We propose that a different form of the charged I2 defect gives rise to the 3H optical peak. Several structures of the platelet are considered, and we find that the lowest-energy model is consistent with microscopic and infrared studies.
Subject headings
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Keyword
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publication and Content Type
- ref (subject category)
- art (subject category)
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