Theoretical work was carried out on migration processes for several complexes, including N, H and vacancies, in diamond in order to find out how they formed. First-principles density functional calculations were used to study structural properties and the activation energies for the migration of these defects. Migration paths were derived by constructing a set of intermediate structures, between two energy minima, by using linear interpolation. The effect of temperature upon the calculated barriers was described by including vibrational energy and entropy. It was found that the energy barrier for the migration of interstitial hydrogen between two bond-centred positions was 2.8eV. Also, hydrogen was readily trapped by both vacancies and by the N–V complex. The energies liberated by these reactions were 5.5 and 5.8eV, respectively.

Theoretical Study of Migration Processes in Bulk Diamond. B.Butorac, A.Mainwood: Diamond and Related Materials, 2008, 17[7-10], 1225-8