Coherent potential approximation Korringa-Kohn-Rostoker

Ffom a theoretical point of view, stacking fault energies in metals have been reliably calculated from first-principles with different electronic structure methods [4, 5, 6]. For random alloys, the Layer Korringa Kohn Rostoker method in combination with the coherent potential approximation [7] (LKKR-CPA), was shown to be reliable in the prediction of SFE in fcc-based solid solution [8, 9]. 

Sto78] Stocks, G.M., Temmerman, W.M., and Gyorffy, B.L., Complete Solution of the Korringa-Kohn-Rostoker Coherent-Potential Approximation Eejua-tions Cu-Ni AUoys, Phys. Rev. Lett., Vol 41,1978, p. 339-341... 

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... 

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