Revisiting Mott's model for the thermopower of PdxAg1−x alloys with support of density functional theory

Abstract

Electronic properties of palladium-silver alloys have been studied for almost a century as a prototype of a transition-metal alloy with entangled $s$ and $d$ bands. We review the literature starting from Mott's model of 1935 and discuss from a quantitative point of view a series of common assumptions stemming from that seminal paper. We also show that spectral functions obtained by unfolding the band structures of a sample of supercells can be used for the ab initio computation of the thermopower of such systems within a Boltzmann transport equation approach.