Accurate evaluation of the interstitial KKR Green function

Article

关键词: MULTIPLE-SCATTERING THEORY;    ELECTRONIC-STRUCTURE;    BAND THEORY;    CU;    IMPURITIES;    POTENTIALS;    ALLOYS;    ELECTROMIGRATION;    FORMULA;    DENSITY;   

DOI  :  10.1103/PhysRevB.54.4531

来源: SCIE

【 摘 要 】

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. Consequently, 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.

【 授权许可】

Free