Extraction of different electronic contributions to transport properties of transition metals from first principles

Abstract

Accurate transport properties calculations in transition metals require treating inter-orbital hybridization, which is often poorly captured by simplified single-band models. We propose an \textit{ab initio} approach combining maximally localized Wannier functions and the Allen's method to correctly account for this mixing, overcoming the artifacts inherent to the Souza-Marzari-Vanderbilt scheme. Our method enables efficient orbital-resolved analysis of transport spectral functions. Applied to face-centered cubic Pd and body-centered cubic Mo, we reveal universal scattering mechanisms despite distinct electronic structures in these metals. Crucially, the parallel addition of distinct scattering channels perfectly reproduces full Allen's method calculations, rigorously validating this decomposition. We show that the absence of a $d$-peak at Fermi level in Mo enhances $s$-$s$ scattering, while the same contribution to resistivity and electron thermal conductivity of Pd is close to the experimental data for Ag. Ultimately, the proposed method provides a universal and efficient tool for the microscopic analysis of electron-phonon scattering mechanisms in systems with strong hybridization between localized and delocalized electron states.