Electronic structure of a vacancy in aluminum

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Abstract
The electronic structure of an isolated atomic vacancy in metallic aluminum is investigated on the basis of solid-state scattering theory. A total scattering phase shift and the change in the sum of the one-electron energies are computed with reference to a band calculation using the LCGO (linear combination of Gaussian orbitals) method. The effects of lattice relaxation are included. The calculation is made approximately selfconsistent using a dielectric function calculated (separately) for a perfect aluminum crystal. Problems associated with the calculation of the formation energy are discussed.