Theoretical investigation on the interaction of nitrogen with dislocations in single crystal CVD diamond

In recent experimental studies, evidence for an atmosphere of nitrogen around the cores of dislocations was found in irradiated single crystal CVD diamond. In this paper, we present a first-principles study on the interaction of nitrogen with dislocations in single crystal CVD diamond, where dislocations are observed as mixed-type 45° and 90° edge-type dislocations lying along <100>. We find a strong binding of nitrogen to the dislocation core for both types of dislocations and show that our results are in consistency with the experiment.