Abstract
Despite its high ionisation energy, the n-type dopant of choice in diamond is currently phosphorus. Chemical vapour deposited diamond can be grown with high concentrations of P, and the substitutional donor has been characterised via a number of experimental techniques including electron paramagnetic resonance. Substitutional P undergoes a Jahn-Teller distortion at low temperature, where the EPR tensors reflect a tetragonal symmetry. Other P-containing EPR centres have also been detected but their structure remains uncertain. In this paper we present the results of desinty functional simulations of P-containing point defects, focusing on the hyperfine interactions of unpaired electrons with the I= 1/2 nucleus of 31P. We show that the calculated magnitudes for distorted P are consistent with experiment, and present the predictions for complexes of P with itself, lattice vacancies, and nitrogen.