Accurate evaluation of the interstitial KKR Green function

J. P. Dekker, A. Lodder, R. Zeller, A. F. Tatarchenko
1996 Physical Review B (Condensed Matter)  
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
more » ... terstitial-like defects, such as an electromigrating atom halfway along its jump path, can be considered as being razed.
doi:10.1103/physrevb.54.4531 pmid:9986412 fatcat:5kdjcfitfbhzfdclfrwolf7vby