The single substitutional nitrogen atom in diamond is apparently a very simple
defect in a very simple elemental solid. It has been modelled by a range of
computational models, few of which either agree with each other, or with the
experimental data on the defect. If the computational models of less well
understood defects in this and more complex materials are to be reliable, we
should understand why the discrepancies arise and how they can be avoided in
future modelling. This paper presents an all-electron, augmented plane-wave
(APW) density functional theory (DFT) calculation using the modern APW with
local orbitals full potential periodic approximation. This is compared to DFT,
finite cluster pseudopotential calculations and a semi-empirical Hartree–Fock
model. Comparisons between the results of these and previous models allow us to
discuss the reliability of computational methods of this and similar defects.
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