First-principles Residual Resistivity Using a Locally Self-Consistent Multiple Scattering Method

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.