Vibrational and Thermal Properties of ZnX (X=Se, Te): Density Functional Theory (LDA and GGA) versus Experiment

Details Vibrational and Thermal Properties of ZnX (X=Se, Te): Density Functional Theory (LDA and GGA) versus Experiment Vibrational and Thermal Properties of ZnX (X=Se, Te): Density Functional Theory (LDA and GGA) versus Experiment

2011-12-09

arxiv.org/abs/1112.2124v1

Physics

Condensed Matter

Materials Science

10 pages, submitted to PRB

Scientific paper

We calculated the phonon dispersion relations of ZnX (X=Se, Te) employing ab initio techniques. These relations have been used to evaluate the temperature dependence of the respective specific heats of crystals with varied isotopic compositions. These results have been compared with mea- surements performed on crystals down to 2 K. The calculated and measured data are generally in excellent agreement with each other. Trends in the phonon dispersion relations and the correspond- ing densities of states for the zinc chalcogenide series of zincblende-type materials are discussed.

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