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Calcul des propriétés de transport de matériaux thermoélectriques

Abstract : A module for the calculation of transport properties has been implemented and applied to several compounds such as the elemental zinc, the MAX phases, the half-Heusler and the Skutterudites compounds. In this work we show that very simple hypothesis on the scattering mechanisms allow to calculate these coefficients quite accurately. These calculations remains therefore cheap and accurate enough to be used for the search of new thermoelectric materials. Moreover we show that electrons velocities can be calculated uite efficiently using the spectral differentiation method, what speed up the calculation. Finally, in the last chapter the exact exchange approximation is presented to calculate the electronic structure of strongly correlated systems
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Contributor : Magali Jacquot <>
Submitted on : Friday, December 1, 2006 - 4:09:16 PM
Last modification on : Thursday, November 12, 2020 - 3:42:03 PM
Long-term archiving on: : Thursday, September 20, 2012 - 3:26:12 PM


  • HAL Id : tel-01752489, version 2



Laurent Chaput. Calcul des propriétés de transport de matériaux thermoélectriques. Mécanique []. Institut National Polytechnique de Lorraine - INPL, 2006. Français. ⟨NNT : 2006INPL026N⟩. ⟨tel-01752489v2⟩



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