ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Density functional theory in the search for new thermoelectric materials

Date: 04.11.2008
Place: ICAMS, Raum 1102

Georg Madsen, Department of Physics, University of Aarhus, Denmark, Aarhus,Denmark

Thermoelectric materials have applications in both Peltier-cooling and in converting waste heat to electrical energy. Due to the discovery of new materials the area has received much attention the past decade. Based on a case study of CsBi4Te6 I will show how electronic structure calculations can be used to rationalize the behavior of known materials. In this process some ngerprints, which characterize good performance, are identi es. These observations are used to construct a screening of the in- organic crystal structure database for potential thermoelectric materials. I will show how this resulted in the discovery of two new materials: FeSb2 and LiZnSb. Finally, I will discuss how density functional theory can aid the develop- ment of modern nano-structured materials.

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