Accurate evaluation of the interstitial KKR-Green function

TL;DR

This paper presents a new method combining supermatrix and subtraction techniques to accurately evaluate the interstitial KKR-Green function, overcoming previous singularity issues and enabling better study of defect behaviors.

Contribution

The paper introduces a novel combined approach for evaluating the interstitial KKR-Green function that improves accuracy over previous methods.

Findings

Enhanced accuracy in evaluating the interstitial KKR-Green function.

Effective handling of free-electron singularities in the integrand.

Facilitates the study of interstitial defects like electromigrating atoms.

Abstract

It is shown that the Brillouin zone integral for the interstitial KKR-Green function can be evaluated accurately by taking proper care of the free-electron singularities in the integrand. The proposed method combines two recently developed methods, a supermatrix method and a subtraction method. This combination appears to provide a major improvement compared with an earlier proposal based on the subtraction method only. By this the barrier preventing the study of important interstitial-like defects, such as an electromigrating atom halfway along its jump path, can be considered as being razed.