A first-principles calculation of the resistivity and thermopower in strong-scattering alloys
Conference
·
OSTI ID:6409573
We investigate the concentration and short-range order dependence of the zero-temperature resistivity and thermopower for substitutionally ordered 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 E/sub F/. The resistivity and thermopower are averaged over several configurations resulting in statistical error bounds of approximately +-10%. The concentration-dependent resistivity of substitutional V/sub 1-x/Al/sub x/ alloys agree well with Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) calculations. This confirms the accuracy of KKR CPA theory. 11 refs., 4 figs.
- Research Organization:
- Oak Ridge National Lab., TN (USA)
- DOE Contract Number:
- AC05-84OR21400; AC02-76CH00016
- OSTI ID:
- 6409573
- Report Number(s):
- CONF-881155-52; ON: DE89008565
- Country of Publication:
- United States
- Language:
- English
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