The full potential Korringa–Kohn–Rostoker method and its application in electric field gradient calculations

Abstract

We have developed a full potential Korringa–Kohn–Rostoker (KKR) Green function method. Three improvements which make the full potential treatment efficient and practical are reported. One is a method for constructing the Green function which satisfies the Wronskian relation exactly. The second is including the contribution of the non-spherical part of the potential in the wavefunctions correctly by use of a modified recursive integral equation. Thirdly, we propose a method that completely eliminates the contribution of irregular solutions of the Schrödinger equation to charge/spin densities. In order to check the reliability of the method, we calculated the electric field gradient (EFG), which is sensitive to how the potential is treated. We have performed EFG calculations for hcp metals and sp impurities in Zn and Cd with the present method. The results are in good agreement with experimental data and show that the full potential KKR method is reliable enough for EFG calculations.

Green's functions in full-potential multiple-scattering theory

“…The algebra that leads to Eqs. (29) and (30) is similar to an argument that was put forward previously, 17,18 but, so far as we know, it was never used in the way that we have described.…”

Full-potential multiple scattering theory with space-filling cells for bound and continuum states

“…In order to deal with these problems a number of groups developed a full potential (FP) KKR-GF method, obtaining very good results, comparable with full-potential LAPW method (FLAPW), for what concerns total energy calculations, lattice forces, relaxation around an impurity, ( [6,7,8,9,10] and Refs. therein).…”

“…( [6,7,8,9,10] and Refs. therein) The only remaining drawback was and is the truncation of the potential at the cell boundary which is still performed via a shape function expanded in spherical harmonics.…”

Search forSc3XB(X=In,Tl,Wiendlocha1, Toboła2, Kaprzyk3 2006Phys. Rev. B370270View full textAdd to dashboardCite

“…Additionally, for ordered compounds computations were performed with the full-potential (FP) code, based on the FP-KKR formalism, widely discussed by many authors [40], with technical details shown e.g. when applying to Si [41], or to the electric field gradient calculations [42]. In our practice extracting bands was done with the novel quasi-linear algorithm [43], which allows for more precise and less time-consuming band structure calculations, comparing to conventional techniques.…”