Dresden 2014 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 82: Low-Dimensional Systems: Topological Order (organized by TT)

TT 82.2: Vortrag

Donnerstag, 3. April 2014, 09:45–10:00, HSZ 204

First-principles Fermi surface characterization of doped PbTe — •Boris Sangiorgio, Michael Fechner, and Nicola Spaldin — ETH Zürich, Department of Materials, CH-8093 Zürich, Switzerland

Doped PbTe has raised increased interest because of its peculiar properties. In particular, it shows enhanced thermoelectricity, topological insulator behaviour and a charge Kondo effect, depending on the dopant atom. Here we investigate the nature of the Fermi surface in hole-doped PbTe using first-principles calculations. We begin by comparing recent experimental characterizations of the Fermi surface by means of effective masses, band offsets and de Haas-van Alphen frequencies with results from density functional theory (DFT). We find that the values of these properties depend strongly on the choice of exchange-correlation functional and identify functionals that give good agreement with experiment. Our results indicate appropriate methodologies for first-principles studies of doped-PbTe, and give insights into the origin of the charge Kondo effect.