Open AccessThermodynamic Parameters of PbTe Crystals: DFT-Calculations
Author(s) -
D. M. Freik,
B. P. Volochanska,
Taras Parashchuk
Publication year - 2015
Publication title -
fìzika ì hìmìâ tverdogo tìla
Language(s) - English
Resource type - Journals
eISSN - 2309-8589
pISSN - 1729-4428
DOI - 10.15330/pcss.16.1.28-33
Subject(s) - thermodynamics , enthalpy , maple , thermodynamic databases for pure substances , gibbs free energy , density functional theory , materials science , heat capacity , lattice constant , valence (chemistry) , entropy (arrow of time) , chemistry , material properties , thermodynamic process , computational chemistry , physics , diffraction , quantum mechanics , botany , organic chemistry , biology
Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received.