Accurate evaluation of the interstitial KKR-Green function

Details Accurate evaluation of the interstitial KKR-Green function Accurate evaluation of the interstitial KKR-Green function

1996-09-05

arxiv.org/abs/cond-mat/9609052v1

Phys. Rev. B 54 (1996) 4531

Physics

Condensed Matter

23 pages, RevTeX

Scientific paper

10.1103/PhysRevB.54.4531

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.

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