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Semiconductors

, Volume 52, Issue 4, pp 414–419 | Cite as

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

  • Yu Jing Dong
  • Yan Li Gao
Article
  • 23 Downloads

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 A U 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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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.School of Science and TechnologyXinyang UniversityXinyangChina
  2. 2.Institute of Atomic and Molecular PhysicsSichuan UniversityChengduChina

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