Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 45: Computational Materials Modelling VI - Thermal Conductivity and Transport

MM 45.4: Talk

Thursday, March 29, 2012, 11:00–11:15, TC 006

Ab initio characterization of thermoelectrical materials — •Matthieu Verstraete — Nanomat unit, Physics Department University of Liege, Belgium

Energy production, storage, and efficiency have become pressing issues in society, science, and materials in particular over the past few decades. Thermoelectrical materials are a classical technology which may come into its own thanks to advanced nanostructuring and controlled alloying. Understanding the microscopic mechanisms which can improve on efficiencies of bulk materials is crucial. We will present the ab initio DFT characterization of thermoelectrics with very different mechanisms, behaviors, and relevant temperature ranges, in particular Mg2Si and FeSb2. Specific unsolved issues in the theoretical treatment of thermoelectrics will be raised and discussed.