Perturbative pseudopotential calculations of vacancy formation energies in simple metals

The perturbative pseudopotential method for the calculation of vacancy formation energies for simple metals is examined. The vacancy formation energies at constant volume for Na, Mg, and Al are calculated within the second- and third-order perturbation theories. Two first-principle model pseudopotentials and the linear screening theory are used. The convergence of the perturbative series is examined. The calculated vacancy formation energies are then compared with the experimental values. A detailed analysis of the results shows that the second- and third-order perturbative calculations of the vacancy formation energies of alkali metals and possibly of the alkali-earth metals are applicable. For higher-valency metals, such perturbative calculations are definitely questionable.

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