In recent experimental studies, evidence had been found for an atmosphere of N around the cores of dislocations in irradiated single crystal CVD diamond. Here, a first-principles study on the interaction of N with dislocations in single crystal CVD diamond was presented, where dislocations were observed as mixed-type 45° and 90° edge-type dislocations lying along <100>. A strong binding of N to the dislocation core was found for both types of dislocation, and these results were consistent with experiment.

Theoretical Investigation on the Interaction of Nitrogen with Dislocations in Single Crystal CVD Diamond. N.Fujita, R.Jones, S.Öberg, P.R.Briddon: Diamond and Related Materials, 2008, 17[2], 123-6