Total energy of isolated point defects in solids

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Abstract
Total-configurational-energy calculations have already been very successfully carried out for periodic structures and for isolated molecules, allowing one to study, e.g., crystal structures, reconstructions, and vibrational frequencies. We describe here for the first time a method for calculating the total energy of isolated, charged, point defects in an infinite crystal. It uses the self-consistent Green's-function technique. We demonstrate its quantitative utility be applying it to two defects in to two defects in GaP.