Temperature dependencies of
the heat capacity of ZnS, ZnSe, and ZnTe crystals, obtained from first principles
Chem.
Met. Alloys 8 (2015) 1-4
https://doi.org/10.30970/cma8.0294
Dmytro FREIK,
Bohdanna VOLOCHANSKA
Computer calculations of the temperature
dependencies of molar heat capacity at constant volume CV
and pressure Cp 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.
Температурні залежності ізохорної
молярної теплоємності для сфалеритних кристалів ZnS (1), ZnSe (2) та ZnTe (3).
Keywords
Cluster
models / Quantum
chemistry / Zinc chalcogenides / Heat capacity