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TT: Fachverband Tiefe Temperaturen
TT 7: SC: Properties, Electronic Structure, Mechanisms 2
TT 7.4: Talk
Monday, March 14, 2011, 14:45–15:00, HSZ 301
Vibrational and thermal properties of ternary semiconductors and their isotopic dependence: chalcopyrite CuGaS2 — •Reinhard K. Kremer1, Manuel Cardona1, Rudolf Lauck1, Aldo H. Romero2, and Alfonso Munoz3 — 1MPI für Festkörperforschung, Stuttgart, Germany — 2CINVESTAV, Unidad Queretaro, Queretaro, Mexico — 3MALTA Consolider Team, Dep. de Fisica, Universidad de La Laguna, La Laguna , Tenerife, Spain
The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been profusely used in the past decade for calculating thermodynamic and vibrational properties of semiconductors, as well as their dependence on isotopic masses. The latter have been compared with
experimental data for elemental and binary semiconductors with different isotopic compositions[1]. Here we present experimental and theoretical data for several vibronic and thermodynamic properties of a canonical ternary semiconductor of the chalcopyrite family: CuGaS2[2]. Among these properties are the lattice parameters, the phonon dispersion relations and densities of states (projected on the Cu, Ga, and S constituents), the specific heat and the volume expansion coefficient. The calculations were performed with the ABINIT and VASP codes within the LDA approximation for exchange and correlation.
M. Cardona, et al., PRB 81, 075202 (2010).
Gibin et al., Solid State Commun 133, 569 (2005); Sanati et al. Solid State Commun. 131 229 (2004).