Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 16: Transport - Heat Transport and Thermoelectricity
MM 16.4: Talk
Monday, March 16, 2020, 17:45–18:00, IFW A
Thermoelectricity in high-valley multiplicity materials — Roberta Farris1, Francesco Ricci2, Geoffroy Hautier2, Gian-Marco RIgnanese2, and •Vincenzo Fiorentini1 — 1Dip. di Fisica, Università di Cagliari, Italy — 2University of Louvain-la-Neuve, Belgium
We present a detailed theoretical study of two promising thermoelectrics, LaSO and YB4Mo, which turn out to have a large multiplicity and band complexity factor from a data mining search on a large electronic-structure database. Bands are computed ab initio and transport is studied in the Bloch-Boltzmann approximation; lattice thermal is modeled from the ab initio harmonic spectrum. The two materials reach a ZT of over 2 at typical temperatures.