H. J. Houa,*, Su Fana, H. Y. Wanga, W. X. Chena, X. W. Lua, S. R. Zhangb, L. H. Xiec
Chalcogenide Letters, Vol.21, No.2, pp. 189-200, 2024, DOI:10.15251/CL.2024.212.189
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 increase, and the heat capacity is close to the Dulong-Petit limit. As the pressure increases, the bulk modulus B, Debye More >