Defect energies and linear screening theory in simple metals

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Abstract
A scheme is proposed for calculating the energy of a simple metal containing a defect. The method requires a self-consistent calculation for the equivalent jellium problem, which is then corrected for the discrete ions by linear screening of the difference potential using the bulk screening function. It is suggested that this is an improvement on the standard second-order perturbation theory implying pairwise potentials between atoms, and so could be used to check the validity of the latter for defects. As an illustration the method is applied to calculate the surface energies of Na and Al, where the required self-consistent jellium solution has been taken from the work of Lang and Kohn (1970).