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A First-Principles Calculation of the Resistivity and Thermopower in Strong-Scattering Alloys

Published online by Cambridge University Press:  28 February 2011

Randall H. Brown ,
Philip B. Allen ,
Donald M. Nicholson  and
William H. Butler
Randall H. Brown
Affiliation:
Department of Physics. Luther College, Decorah, Iowa 52101
Philip B. Allen
Affiliation:
Department of Physics. SUNY. Stony Brook, New York 11794
Donald M. Nicholson
Affiliation:
Division of Metals and Ceramics, Oak Ridge National Laboratory, Oak Ridge. Tennessee 37831
William H. Butler
Affiliation:
Division of Metals and Ceramics, Oak Ridge National Laboratory, Oak Ridge. Tennessee 37831
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Abstract

We investigate the concentration and short-range order dependence of the zero-temperature resistivity and thermopower for substitutionally disordered alloys from a first-principles approach. The alloy disorder is simulated by calculating the electronic structure of a large supercell (typically 200–250 atoms) with periodic boundary conditions. For the strong-scattering alloys we consider, the electron mean-free path is much less than the supercell dimension, causing artificial effects of periodicity to be negligible. In spite of strong scattering, there is no evidence for localized states near EF. The resistivity and thermopower are averaged over several configurations resulting in statistical error bounds of approximately ±10%. The concentration-dependent resistivity of substitutional V1−xAlx alloys agree well with Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) calculations. This confirms the accuracy of KKR CPA theory.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 91
Copyright
Copyright © Materials Research Society 1989

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References

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