期刊
PHYSICAL REVIEW B
卷 77, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.165116
关键词
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资金
- Engineering and Physical Sciences Research Council [GR/S85856/01] Funding Source: researchfish
We present an ab initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation. Our formalism is based on 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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