Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/7037
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dc.contributor.authorNykyruy, L.-
dc.contributor.authorFreik, D.-
dc.contributor.authorParashchuk, T.-
dc.contributor.authorVolochanska, B.-
dc.contributor.authorНикируй, Любомир Іванович-
dc.date.accessioned2020-05-10T16:21:01Z-
dc.date.available2020-05-10T16:21:01Z-
dc.date.issued2014-08-
dc.identifier.citationInternational Journal of Innovative Research in Computer and Communication Engineering, 2014, V.2, Iss. 4, 99-104uk_UA
dc.identifier.urihttp://hdl.handle.net/123456789/7037-
dc.description.abstractThe cluster models have been built for calculation of the geometric and thermodynamic parameters based on the analysis of the crystal and electronic structure of CdSe crystals in the cubic phase. The temperature dependence of formation energy ΔE, formation enthalpy ΔH, Gibbs free energy ΔG, entropy ΔS, specific heat capacity at constant volume C V and constant pressure C P have been defined according to first-principles calculations. Computer calculations of thermodynamic parameters carried out by density functional theory (DFT) and with using the hybrid B3LYP valence base set. Also, in the work have been derived analytical expressions of temperature dependences of the presented thermodynamic parameters, which have been approximated by the first-principles calculation data using mathematical package Maple 14. Theoretically calculated data of specific heat at constant pressure CP compared with the data of calorimetric measurements.uk_UA
dc.language.isoen_USuk_UA
dc.publisherInternational Journal of Innovative Research in Computer and Communication Engineeringuk_UA
dc.subjectFirst Principles Calculationsuk_UA
dc.subjectCadmium Selenideuk_UA
dc.subjectThermodynamic Propertiesuk_UA
dc.subjectHeat Capacityuk_UA
dc.titleThermodynamic Properties of CdSe Crystals Using First Principles Calculations and Experimentuk_UA
dc.typeArticleuk_UA
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