Thermodynamic parameters of CdTe crystals in the cubic phase

Abstract

Based on the analysis of the crystal and electronic structures of CdTe crystals in the cubic phase cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and by using the hybrid B3LYP functional the temperature dependences of formation energy ∆E, formation enthalpy ∆H, Gibbs free energy ∆G, entropy ∆S, specific heat capacity at constant volume CV and pressure CP have been defined. Also, in the work analytical expressions of temperature dependences of the presented thermodynamic parameters have been derived, which have been approximated by quantum-chemical calculation data using the mathematical package Maple 14. The results of ab initio calculations are compared with experimental data.