Reliable calculations of defect properties may be obtained with density functional theory using the super-cell approximation. The known sources of error were systematically reviewed and it was suggested how one might perform calculations of defect properties in order to minimize errors. It was argued that any analytical error-correction scheme relying on electrostatic considerations alone was not appropriate for deriving reliable defect formation energies; certainly not for relaxed geometries. Instead finite size scaling of the calculated defect formation energies was proposed, with comparison of the application of this with both fully converged and 'Gamma' point only k-point integration. A scheme was provided for practical density functional theory calculations which would aid in obtaining reliable defect formation energies and it was demonstrated using examples from III–V semiconductors.

Density Functional Theory Calculations of Defect Energies using Supercells. C.W.M.Castleton, A.Höglund, S.Mirbt: Modelling and Simulation in Materials Science and Engineering, 2009, 17[8], 084003