Ab-intio study of phonon and thermodynamic properties of Znic-blende ZnSe

Abstract

The Phonon and thermodynamic properties of ZnSe are investigated using density functional perturbation theory (DFPT) and quasi-harmonic approximation (QHA) implemented in Quantum espresso code. The phonon dispersion curve and phonon density of states of ZnSe are obtained. It is shown that high symmetries Г→X and Г→L directions, there are four branches of dispersion curves which split into six branches along the X→W, W→X and X→Г directions. The LO-TO splitting frequencies (in cm-1) at the zone center (Г point) are LO=255 and TO=215. The total and partial phonon density of states is used to compute the entropy and specific heat capacity of ZnSe. The computed values are in reasonable agreement with experimental data and other with available theoretical calculations.