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Structural, Mechanical and Thermodynamic Properties of Cu2CoXS4 (X = Si, Ge, Sn) Studied by Density Functional Theory

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Abstract

We have investigated the Structural, mechanical and thermodynamic properties of Cu2CoXS4 (X = Si, Ge, Sn) by using the density functional theory method. In this paper, we used GGA-PBE functional to find the equilibrium structural parameters and to calculate the elastic properties. The Mulliken population analysis indicates the bonds between S atoms and other three atoms in Cu2CoXS4 (X = Si, Ge, Sn) exhibit the feature of covalent bond. Furthermore, the calculated elastic constants prove the mechanical stability of Cu2CoXS4 (X = Si, Ge, Sn) in I\(\bar 4\) 2m structure. The results are given for B/G and AU reveal Cu2CoXS4 (X = Si, Ge, Sn) can behave as a ductile and elastic material. Finally, the heat capacity, thermal expansion, entropy and Debye temperature are also reported at the different pressures (0~50 GPa) and temperatures (0~1000 K).

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Authors and Affiliations

  1. School of Science and Technology, Xinyang University, Xinyang, 464000, China

    Yu Jing Dong & Yan Li Gao

  2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Yu Jing Dong

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  1. Yu Jing Dong
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  2. Yan Li Gao
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Correspondence to Yu Jing Dong.

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Dong, Y.J., Gao, Y.L. Structural, Mechanical and Thermodynamic Properties of Cu2CoXS4 (X = Si, Ge, Sn) Studied by Density Functional Theory. Semiconductors 52, 414–419 (2018). https://doi.org/10.1134/S1063782618040127

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  • DOI: https://doi.org/10.1134/S1063782618040127

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