Dislocations were common defects in both natural as well as in chemical vapour deposited diamond. Recent advances in the growth of high-quality single-crystal chemical vapour deposited diamond have led to an increased interest in the atomistic and electronic structure of <100> dislocations. These dislocations were observed as mixed-type 45° and pure edge dislocations. Ab initio modelling studies of these two types of dislocation were presented. The 45° dislocation was found to be far more stable than the pure edge, and both dislocations led to states in the electronic band gap. An alternative structure for the mixed-type dislocation, which was not straight but kinked and consisted of short edge and screw segments, was found which was slightly higher in energy than was the straight structure.

Theoretical Studies on <100> Dislocations in Single Crystal CVD Diamond. N.Fujita, A.T.Blumenau, R.Jones, S.Öberg, P.R.Briddon: Physica Status Solidi A, 2006, 203[12], 3070-5