First-principles residual resistivity using a locally self-consistent multiple scattering method

Abstract

The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with a large number of atoms. In this paper, we combine the Kubo-Greenwood equation with LSMS, enabling us to calculate the first-principles residual resistivity of large systems. This has been implemented in the open-source code lsms. We apply this method to selected pure elements and binary random alloys. The results compare well with experiment, and with values obtained from a first-principles effective medium technique (the Korringa-Kohn-Rostoker coherent potential approximation). We discuss future applications of this method to complex systems where other methods are not applicable.