Self-interstitial aggregation in diamond

J. P. Goss, B. J. Coomer, R. Jones, T. D. Shaw, P. R. Briddon, M. Rayson, and S. Öberg
Phys. Rev. B 63, 195208 – Published 30 April 2001
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Abstract

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 I1001, 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 I1001 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.

  • Received 26 September 2000

DOI:https://doi.org/10.1103/PhysRevB.63.195208

©2001 American Physical Society

Authors & Affiliations

J. P. Goss, B. J. Coomer, and R. Jones

  • School of Physics, The University of Exeter, Exeter EX4 4QL, United Kingdom

T. D. Shaw, P. R. Briddon, and M. Rayson

  • Department of Physics, The University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU, United Kingdom

S. Öberg

  • Department of Mathematics, Luleå University of Technology, Luleå SE-97187, Sweden

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Vol. 63, Iss. 19 — 15 May 2001

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