First-principles Calculations on the Thermodynamic Properties of CsPbBrI2
Abstract
The thermodynamic properties of CsPbBrI2 have been studied by performing density functional theory and density functional
perturbation theory. The heat capacity, entropy and free energy of CsPbBrI2 at constant volume and constant pressure were obtained by the
theoretical calculation. The results show that as the temperature increases, the entropy and internal energy of CsPbBrI2 both increase while the
free energy decreases. The heat capacity increases rapidly with increasing temperature, and the heat capacity of phases O-phase and T-phase
stabilizes when the temperature reaches 200 K, while the heat capacity of phase C-phase stabilizes when the temperature reaches 100 K.
perturbation theory. The heat capacity, entropy and free energy of CsPbBrI2 at constant volume and constant pressure were obtained by the
theoretical calculation. The results show that as the temperature increases, the entropy and internal energy of CsPbBrI2 both increase while the
free energy decreases. The heat capacity increases rapidly with increasing temperature, and the heat capacity of phases O-phase and T-phase
stabilizes when the temperature reaches 200 K, while the heat capacity of phase C-phase stabilizes when the temperature reaches 100 K.
Keywords
First-principles calculations; Thermodynamic property; Quasi-harmonic Debye model
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PDFReferences
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DOI: http://dx.doi.org/10.70711/frim.v2i12.5723
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