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Jeudi 16 Avril 2015 14h
Matthieu Verstraete, Université de Liege
Amphi Holweck, Esc C, 1ème etage
Ab initio thermoelectric properties - can we beat PbTe?
Thermoelectric (TE) materials have garnered very large amounts of interest in the past 10 years as alternative solutions for energy generation and waste heat harvesting, as well as for cooling applications, e.g. in cpus. Only very recently has it become possible to predict quantitatively the thermal and electrical conductivity of materials from a first principles basis. In this seminar we will review a few recent advances in methodology, with applications to (simple and less simple) metals and intermetallic thermoelectrics (PbTe, SnSe...). The Seebeck coefficient is one of the most delicate quantities to determine and to optimize, and it is central to TE efficiency - we will detail the first ab initio calculations of S, then proceed to fully anharmonic approaches to the lattice thermal conductivity.