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Temperature dependencies of the heat capacity of ZnS, ZnSe, and ZnTe crystals, obtained from first principles
2015
Chemistry of Metals and Alloys
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Computer calculations of the temperature dependencies of molar heat capacity at constant volume C V and pressure C p were performed for cluster models of sphalerite-type zinc chalcogenide crystals, applying the density functional theory (DFT), using the approximation of the hybrid valence basis set B3LYP. The calculated values were compared with experimental results.
doi:10.30970/cma8.0294
fatcat:4v4ta4y5dzhlfb6k4jy32ahw4i