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• W2463347729 abstract "Geometric and thermodynamic parameters of cubic PbS crystals were obtained using thecomputer calculations of the thermodynamic parameters within density functional theory methodDFT. Cluster models for the calculation based on the analysis of the crystal and electronicstructure. Temperature dependence of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, heatcapacity at constant pressure CP and constant volume CV, entropy ΔS were determined on thebasis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions oftemperature dependences of thermodynamic parameters which were approximated withquantum-chemical calculation points have been presented. Experimental results compared withtheoretically calculated data." @default.
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• W2463347729 date "2016-07-07" @default.
• W2463347729 modified "2023-09-26" @default.
• W2463347729 title "Thermodynamic Parameters of Lead Sulfide Chrystals in the Cubic Phase" @default.
• W2463347729 doi "https://doi.org/10.15330/jpnu.3.1.15-22" @default.
• W2463347729 hasPublicationYear "2016" @default.
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