Temperature and pressure dependence on structural, electronic and thermal properties of ZnO wurtzite phase – first principle investigation

Abstract

ABSTRACT The ground-state properties of ZnO compound in the Wurtzite-type structure are investigated using the optimization of total-energy calculations based on the full-potential augmented plane-wave (FP-LAPW) method within the density functional theory (DFT). The exchange–correlation potential for structural properties is calculated by the generalized gradient approximation (GGA), while for electronic properties, the Engel and Vosko GGA (EV-GGA) as well the modified Becke–Johnson (mBJ) schemes are applied. The equilibrium lattice constants (a, c and μ) and bulk modulus are found in good agreement with the available reported data. On the other hand, the estimated mBJ energy band gap value is found in good agreement with the literature. In addition, the influence of pressure and temperature on the evolution of lattice constants (a, c and μ), bulk modulus, energy gap, heat capacity, and thermal expansion coefficient are investigated as function of pressure (0–10 GPa) and temperature (0–1000 K).