Hautier, GeoffroyRignanese, Gian-MarcoVan Den Eynde, Jean-BaptisteJean-BaptisteVan Den Eynde2025-05-142025-05-142025-05-142016https://hdl.handle.net/2078.2/6299The present master thesis consists in a study of the influence of the relaxation time approximation in the ab-inito computation of the thermoelectric properties of lead telluride. The calculations are performed in the framework of the Boltzmann Transport Equation using the ab-initio computed band structure as starting point. Different models for the relaxation times due to phonon scattering are tested, from a very simple constant one to energy and temperature dependent relaxation times. The resulting transport coefficients are compared to experimental measurements in order to check the accuracy of the different models.Lead TellurideThermoelectricAb-initioFirst principleRelaxation time approximationPhonon scatteringBoltzmann TransportTransport propertiesInfluence of the relaxation time approximation on first principle study of transport coefficients in thermoelectric material PbTetext::thesis::master thesisthesis:8118