In this paper, based on density functional theory (DFT), the structural, elastic and thermal properties of different structures of the quaternary compound Cu₂ZnSiSe₄ were studied theoretically. The structural parameters are found to be in good agreement with experimental results. The independent elastic constants are calculated and analyzed, the results show that the structures have mechanical stability. The bulk modulus, Poisson's ratio, and universal anisotropy index of Cu₂ZnSiSe₄ are obtained in detail. In order to accurately describe the thermodynamic properties of Cu₂ZnSiSe₄, the parameters of Debye temperature, thermal expansion coefficient, heat capacity C_v and C_p were analyzed under different pressures and temperatures. Keywords: Cu₂ZnSiSe₄, density function theory, elastic, thermal.

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Дата начала обработки статистических данных - 27 января 2016 г.