TOTAL-ENERGY CALCULATIONS FOR POINT-DEFECTS IN METALS

We describe some recent advances in total-energy calculations for point defects in metals. The calculations apply density functional theory in the local-density approximation and a full-potential Green function method based on multiple scattering. We present results for vacancy formation energies, for vacancy-impurity and impurity-impurity interaction energies and for lattice relaxations calculated by the Hellmann-Feynman theorem.