We present a careful study of the energetics of vacancy and substitutional impurities in aluminum in both the bulk and small cluster environments. The calculations are done within the framework of the local-densityfunctional formalism and are based on the pseudopotential method with plane-wave expansion and periodic boundary conditions. Both the ionic and… (More)
TABLE IV. Unrelaxed vacancy-formation energies comparing the pseudopotential method using 0.05- and 0.75-eV band energy smearing to an all-electron calculation by Mehl and Klein ~Ref. 6! ~all using a lattice constant of 4.05 Å!.