Self-interstitial aggregation in diamond

JP Goss, BJ Coomer, R Jones, TD Shaw, PR Briddon, M Rayson and S Öberg
Physical Review B
63
195208
14
2001

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 I <001>
1
, I NN
2
, 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 I <001>
1
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.

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