1. Study of electronic structure, elastic and thermodynamic properties of Cu2MgSnS4 under different pressures.
- Author
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Hou, H. J., Fan, Su, Wang, H. Y., Chen, W. X., Lu, X. W., Zhang, S. R., and Xie, L. H.
- Subjects
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THERMODYNAMICS , *ELASTICITY , *ELECTRONIC structure , *DEBYE temperatures , *THERMAL expansion , *BULK modulus , *THERMAL properties - Abstract
The electronic structure, elastic and thermodynamic properties of Cu2MgSnS4 was studied based on density functional theory (DFT). The results show that Cu2MgSnS4 is a direct bandgap semiconductor. The B/G of Cu2MgSnS4 is greater than 1.75, indicating that Cu2MgSnS4 is a ductile material. Through the study of thermodynamic properties, it is found that the temperature increases, the bulk modulus B and Debye temperature Θ decrease, while the heat capacity CV, entropy S, Grüneisen constant γ and thermal expansion coefficient α increase, and the heat capacity is close to the Dulong-Petit limit. As the pressure increases, the bulk modulus B, Debye temperature Θ increases, while the entropy S, Grüneisen constant γ and heat capacity CV decrease. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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