Berlin 2012 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 42: Superconductivity: Fabrication, Properties, Electronic Structure
TT 42.3: Vortrag
Donnerstag, 29. März 2012, 15:30–15:45, H 3005
Vibrational and Thermal Properties of ZnX (X=S, Se, Te): Density Functional Theory versus Experiment — •Reinhard K. Kremer1, Manuel Cardona1, Robert Lauck1, Gisela Siegle1, Aldo H. Romero2, and Alexander Schindler3 — 1Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany — 2Departamento de Materiales, Unidad Querétaro, CINVESTAV, Querétaro 76230, Mexico — 3NETZSCH-Gerätebau GmbH, Wittelsbacherstrasse 42, D-95100 Selb, Germany
We calculated the phonon dispersion relations of ZnX (X=S, Se, Te) employing up-to-date ab initio codes. The dispersion relations have been used to evaluate the temperature dependence of the respective specific heats of crystals with varied isotopic compositions. These results are compared with measurements performed on crystals down to 2 K. The calculated and measured data are generally in excellent agreement. Trends in the phonon dispersion relations and the corresponding densities of states for the zinc chalcogenide series of zincblende type materials are discussed.