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

Abstract

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