In:
MRS Proceedings, Springer Science and Business Media LLC, Vol. 141 ( 1988)
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 E 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 1−x Al x alloys agree well with Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) calculations. This confirms the accuracy of KKR CPA theory.
Type of Medium:
Online Resource
ISSN:
0272-9172
,
1946-4274
Language:
English
Publisher:
Springer Science and Business Media LLC
Publication Date:
1988
