The performance of various exchange-correlation functionals (LDA, PBE, PW91, and AM05) in predicting vacancy formation energies has been evaluated for 12 fcc metals. A careful analysis of the results shows that differences between the theoretical result and experiment are mainly related to the way the various exchange-correlation functionals describe the internal surface of the vacancy. Based on this insight we propose a modified version of the correction scheme of Mattsson, Wixom, and Armiento [Phys. Rev. B 77, 155211 (2008)]. Applying this approach to our results yields a perfect alignment of vacancy formation energies for all exchange-correlation functionals. These corrected values are also in very good agreement with the vacancy formation energies obtained in experiment.
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Nazarov et al. (2012) studied this question.
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