Abstract
We have developed a full potential Korringa–Kohn–Rostoker (KKR) Green functionmethod. Three improvements which make the full potential treatment efficient andpractical are reported. One is a method for constructing the Green function which satisfiesthe Wronskian relation exactly. The second is including the contribution of thenon-spherical part of the potential in the wavefunctions correctly by use of a modifiedrecursive integral equation. Thirdly, we propose a method that completely eliminatesthe contribution of irregular solutions of the Schrödinger equation to charge/spindensities. In order to check the reliability of the method, we calculated the electricfield gradient (EFG), which is sensitive to how the potential is treated. We haveperformed EFG calculations for hcp metals and sp impurities in Zn and Cd with thepresent method. The results are in good agreement with experimental data andshow that the full potential KKR method is reliable enough for EFG calculations.
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