J. Phys. III France
Volume 7, Numéro 7, July 1997
Page(s) 1381 - 1387
DOI: 10.1051/jp3:1997193
J. Phys. III France 7 (1997) 1381-1387

An ${\sl Ab}~{\sl Initio}$ Study of the 90° Partial Dislocation Core in Diamond

P.K. Sitch1, R. Jones2, S. Öberg3 and M.I. Heggie4

1  Institut für Physik, Technische Universität, Chemnitz, 09127, Germany
2  Department of Physics, University of Exeter, Exeter, EX4 4QL, UK
3  Department of Mathematics, University of Luleå S95187, Sweden
4  School of Chemistry and Molecular Sciences, University of Sussex, Brighton BN1 9QJ, UK

(Received 3 October 1996, accepted 2 April 1997)

The electronic and structural properties of the 90° glide partial dislocation in diamond are investigated using an ab initio local density functional cluster method. The core C-C bond is found to be reconstructed with a bond length 5% longer than that in bulk diamond. The formation and migration energy of the kink on the dislocation are calculated to be 0.32 and 2.97 eV respectively. Further, the shift of the gap levels during kink motion suggests that p-type doping will lead to an increase in the mobility of the partial.

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