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Density functional theory (DFT) has been used to estimate vacancy formationenthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu).It is shown that, for these metals, H_fv is underestimated considerably by DFT.The aim of the present work is to bridge the gap between the estimates made byDFT calculations and experiments. The sources of this discrepancy areidentified as to be related to the opening up of the surface like regionsurrounding the vacancy, and the temperature induced anharmonic contribution.The surface related correction to H_fv has been estimated by a jellium basedmodel originally proposed by Mattsson et al. [Phys. Rev. B 73 (2006) 195123]and subsequently modified by Nandi et al. [J. Phys.:Cond. Matt. 22 (2010)345501]. In this paper, we have estimated the temperature induced anharmoniccontribution to H_fv using density functional perturbation theory. Finally, itis shown that incorporation of both the surface correction and anharmoniccorrection to H_fv, results in a better agreement with the experimental data.

Incorporation of surface correction and anharmonic correction to vacancy  formation energy for nickel and copper: bridging the gap between Density  Functional Theory and experiment