The Green Function of Ideal Crystals and Electronic Properties of Localized Defects in Metals

Abstract

The Green function Gc of an ideal crystal whose potential is treated in muffin-tin approximation is investigated by means of the multiple scattering formalism. The evaluation of Gc is possible by transforming the equation for Gc corresponding to the transformation used in deriving energy-independent H-NFE-TB schemes for band structure calculations from the KKR equation. Gc is used for the investigation of electronic properties of localized defects representing a perturbation of the muffin-tin potential a t several lattice sites without lattice distortion. The wave function in the neighbourhood of the defect, the Friedel sum rule and the scattering properties of strongly localized defects are studied in detail.Mit Hilfe der Vielfach-Streutheorie wird die Greensche Funktion Gc fur einen idealen Kristall, dessen Potential in der muffin-tin-Naherung behandelt wird, untersucht. Die Berechnung von Gc gelingt durch eine Transformation der Bestimmungegleichung, die der bei der Ableitung von energieunabhangigen H-NFE-TB-Schemata fur Bandberechnungen aus den KKR-Gleichungen benutzten entspricht. Gc wird fur die Behandlung elektronischer Eigenschaften lokalisierter Defekte, die eine Storung des muffin-tin-Potentials auf mehreren Gitterplatzen darstellen, aber das Gitter selbst nicht verzerren, verwendet. Genauer untersucht werden die Wellenfunktion in der Umgebung des Defekts, die Friedelsche Summenregel sowie die Streueigenschaften stark lokalisierter Defekte.

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