Korringa-Kohn-Rostoker Green-function method

R. Zeller and P.H. Dederichs, Phys. Rev. Letters, Electronic structure of impurities in Cu, calculated self-consistently by Korringa-Kohn-Rostoker Green s function method , 42 1713 (1979) ... 

Stepanyuk et al. [471] have applied local approximation of the density-functional theory and the Korringa-Kohn-Rostoker (KKR) Green s function method to determine the energy of Co adatoms located at the ideal Au(lOO) surface. Total-energy calculations have shown that Co atoms and small Co clusters are preferably embedded inside the substrate. 

The DFT studies represent a natural step towards a more detailed, parameter-free understanding of the properties of the DMS. One possibility is to employ the supercell approach , in which big cells are needed to simulate experimentally observed low concentrations of magnetic atoms and other impurities. Alternatively, one can employ the Green function methods combined with the coherent potential approximation (CP.A) in the framework of the Korringa-Kohn-Rostoker (KKR) method or the tight-binding... 

Green s function method of Korringa, Kohn, and Rostoker (sometimes denoted KKR)... 

B. Segall, F.S. Ham "The Green s Function Method of Korringa, Kohn and Rostoker for the Calculation of the Electronic Band Structure of Solids", in Methods of Computational Physics, Vol.8, ed. by B. Adler,... 

B. Segall and F. S. Ham, The Green s function method of Korringa, Kohn, and Rostoker for the calculation of the energy band structure of solids. Methods in Comp. Phys. 8, 251-94 (1968). 

---