Abstract
ABSTRACTWe have developed a full-potential extension of the KKR Green's function method for impurities. The crystal potential is split into a sum of non-overlapping, cellular potentials. The solution for the individual anisotropic potentials is constructed by an iteration procedure starting from the solution for the isotropic potential. We discuss some technical details of the method and its efficiency in applications to impurities in metals. As examples we choose: i) calculations of local moments and Friedel oscillations in metals, ii) calculations of vacancy formation energies, iii) calculations of forces based on the Hellmann-Feynman theorem. For these applications we discuss the importance of the inclusion of full-potentials in comparison to atomic-sphere potentials.
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