It was noted that the single substitutional N atom was a very simple defect in a very simple solid element. Nevertheless, computational models for it seemed to be beset by discrepancies which ought to be avoidable. An all-electron augmented plane-wave density functional theory calculation was performed here using the local orbitals full potential periodic approximation. This was compared with density functional theory, finite-cluster pseudopotential calculations and a semi-empirical Hartree-Fock model. Comparisons of the results of these models elucidated the reliability of the computational methods for this and other defects.

Computational Models of the Single Substitutional Nitrogen Atom in Diamond. E.B.Lombardi, A.Mainwood, K.Osuch, E.C.Reynhardt: Journal of Physics - Condensed Matter, 2003, 15[19], 3135-49