A linear scaling ab initio approach to the electronic transport in disordered alloys

Electrical conductivity or resistivity is a fundamental property of a material, and is largely influenced by the chemical disorder in the material. In this CSSI project, we have implemented computational methods for calculating the electrical conductivity with the Kubo-Greenwood (KG) formula in the KUBO component in the MuST package, which is a separate CSSI funded project for building the framework of Green function based ab initio methods. In particular, we have combined the KG formula with the locally self-consistent multiple scattering (LSMS) method, enabling us to calculate residual resistivity of large systems from the first-principles. As a linear scaling ab initio method, LSMS can perform efficient first-principles calculations of systems with a large number of atoms. We show applications of this KG+LSMS method to a set of disordered alloys. We also show an application of KUBO, combined with KKR-CPA method, in the calculation of thermoelectricity of random alloys.