Temperature Dependences of Thermodynamic Parameters of CdSe and CdTe Crystals
Journal Title: Фізика і хімія твердого тіла - Year 2014, Vol 15, Issue 2
Abstract
Based on the analysis of the crystal and electronic structure of CdX (X=Te, Se) 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 using the hybrid B3LYP functional the temperature dependence of formation energyDE, formation enthalpy DH, Gibbs free energy DG and entropy DS have been defined. In the work have been derived analytical expressions of temperature dependences of the presented thermodynamic parameters, which have been approximated by a quantum-chemical calculation data using mathematical package Maple 14.
Authors and Affiliations
T. О. Parashchuk
Keywords
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