Heat Сapacity and Debye Temperature of CdTe, CdSe Crystals
Journal Title: Фізика і хімія твердого тіла - Year 2014, Vol 15, Issue 2
Abstract
Based on the results of ab initio quantum-chemical calculations of the crystal structure of molecular clusters the temperature dependence of the specific heat of CdTe and CdSe crystals at constant volume CV and constant pressure have been defined. Computer calculations of thermodynamic parameters was carried out using density functional theory (DFT), using the B3LYP valence hybrid basic set. Also the analytical expressions of presented temperature dependences of the thermodynamic parameters have been gotten, and based on them, using the mathematical package Maple 14, the Debye temperature for these materials have been calculated.
Authors and Affiliations
D. M. Freik, Т. О. Parashchuk, B. P. Volochanska, I. V. Duchenko
Keywords
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