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

Abstract

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.

10 pages, submitted to PRB

References in corpus (6)

• Heat capacity of $\alpha$-GaN: Isotope Effects
• Lattice Properties of PbX (X = S, Se, Te): Experimental Studies and ab initio Calculations Including Spin-Orbit Effects
• Heat Capacity of PbS: Isotope Effects
• Electronic, vibrational, and thermodynamic properties of ZnS (zincblende and rocksalt structure)
• Electronic and phononic properties of cinnabar: ab initio calculations and some experimental results
• Electronic and phononic properties of the chalcopyrite CuGaS2