Thermodynamic properties of ZnTe in zinc-blende and wurtzite phases

Abstract

The present study deals with first-principles calculations of the thermal properties of ZnTe in the two phases namely, zinc-blende and wurtzite. The calculations are mainly performed using the density functional theory with the local density approximation and response-function calculations. The full phonon dispersions throughout the Brillouin zone are presented. The temperature dependence of the lattice parameters, bulk modulus, entropy and heat capacity are examined and discussed. Our findings agree reasonably well with those available in the literature.