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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.
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Submitted on : Tuesday, July 5, 2022 - 2:00:06 PM
Last modification on : Wednesday, August 31, 2022 - 4:46:23 PM

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Maximilien Saint-Cricq, Natalio Mingo, Ambroise van Roekeghem. Revisiting Mott's model for the thermopower of PdxAg1-x alloys with support of density functional theory. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2022, 105, pp.195128. ⟨10.1103/PhysRevB.105.195128⟩. ⟨cea-03714266⟩

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