Ab initio calculations of the alloy resistivities of lattice-matched and lattice-mismatched metal pairs: Influence of local-impurity-induced distortions

Xu, P.X. and Xia, K. (2006) Ab initio calculations of the alloy resistivities of lattice-matched and lattice-mismatched metal pairs: Influence of local-impurity-induced distortions. Physical Review B: Condensed matter and materials physics, 74 (18). p. 184206. ISSN 1098-0121

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Abstract:	We compare ab initio calculations of the alloy resistivities for both lattice-matched metal pairs, such as AlAg, AlAu, and AgAu, and lattice-mismatched pairs, such as CuPd, AgPd, AuPd, CuAg, and CuAu, with experimental data. Most of the calculations are nicely consistent with the experimental data. Local impurity-induced distortions are found to be important for lattice-mismatched alloy systems. This result implies that calculations of transport through interfaces (with structures more complex than in alloys) are likely to be sensitive to interfacial structure
Item Type:	Article
Copyright:	© 2006 The American Physical Society
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/74273
Official URL:	http://dx.doi.org/10.1103/PhysRevB.74.184206
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Metis ID: 236973