Berlin 2012 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
DS: Fachverband Dünne Schichten
DS 43: Thermoelectric materials V: Bulk materials (Focused session – Organizers: Meyer, Heiliger)
DS 43.3: Vortrag
Freitag, 30. März 2012, 14:15–14:30, H 2032
Electronic and Thermoelectric properties of RuIn3−xAx (A=Sn, Zn) from first principles — •Deepa Kasinathan1, Maik Wagner1, Helge Rosner1, and Klaus Koepernik2 — 1Max Planck Institute for Chemical Physics of Solids, Noethnitzer strasse 40, 01187 Dresden, Germany — 2IFW Dresden, P.O. Box 270116, 01171 Dresden, Germany
Recently, substitution derivatives of the intermetallic compound RuIn3−xAx (A = Sn, Zn) have been shown to exhibit relatively high Seebeck coefficients. Substitution by Sn results in n-type behavior while p-type is the norm for substitution of In by Zn. We discuss in detail the electronic structure of the parent compound and the substitution derivatives obtained from density functional theory based calculations using the Full Potential Local Orbital code. The substitution effects have been studied using three different approximations: the simple virtual crystal approximation, the ordered supercell approach and the disordered coherent potential approximation. Both Sn and Zn prefer different site symmetry positions in the unit cell. While the parent compound RuIn3 is a semiconductor, the substitution derivatives are not. For small doping concentrations, we observe a rather rigid-band-like behavior due to the parabolic nature of the bands forming the valence band maximum and the conduction band minimum. Transport properties calculated using the semi-classical Boltzmann transport equations based on the constant scattering approximation are consistent with the experiments. Funding from the DFG via SPP1386 is acknowledged.