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arXiv · 0712.2388

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker non-local coherent potential approximation

P. R. Tulip·J. B. Staunton·S. Lowitzer·D. Ködderitzsch·H. Ebert
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Abstract

We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered $AgPd$ and $CuZn$ alloys.

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P. R. Tulip, J. B. Staunton, S. Lowitzer, D. Ködderitzsch, H. Ebert. 2007-12-14. Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker non-local coherent potential approximation. https://doi.org/10.1103/physrevb.77.165116

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