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

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

2007-12-14

arxiv.org/abs/0712.2388v1

Physics

Condensed Matter

Materials Science

23 pages, 3 figures

Scientific paper

10.1103/PhysRevB.77.165116

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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