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First-principles KKR-CPA calculation of interactions between concentration fluctuations

The aim of this work is to develop the method of calculating atomic interactions in metals and semiconductors on the basis of first-principles electronic structure calculation. A new method to calculate the atomic interactions in the framework of KKR-CPA is proposed. In this approach two specific atoms embedded in a CPA medium are considered and the effects of both electron–electron interactions and multiple scattering, which are neglected in the generalized perturbation method (GPM), are fully taken into account. The calculated atomic interactions show that these effects are important for alloys containing transition-metal alloys such as FeAl. On the other hand, in the case of AuCu, where the d states lie considerably below the Fermi level, the effects are less important.