Seminar | March 2 | 4-5 p.m. | 348 Hearst Memorial Mining Building
Professor Matthias Scheffler, Theory Department of the Fritz Haber Institute
Different industrial products require materials with very low thermal conductivity, e.g. thermal-barrier coatings in turbines or thermoelectric materials, or high thermal conductivity, e.g. semiconductor technology and heterogeneous catalysis. However, an ab initio theory that can describe materials belonging to the whole range of such thermal conductivities was lacking so far. Recently we developed an ab initio GreenKubo approach (based on the local representation of the stress tensor) together with an asymptotically exact, robust extrapolation approach that enables us to accurately describe and predict thermal conductivities at all realistic and relevant temperatures, and for different classes of materials. The calculations also explain the atomistic and electronic origin of anharmonicities and predict how they can be tailored by doping.