Russian Journal of Physical Chemistry A

, Volume 93, Issue 13, pp 2726–2734 | Cite as

First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of CaX (X = S, Se, and Te) under Pressure

  • Rafik MaiziEmail author
  • Abdel-Ghani Boudjahem
  • Mouhssin Boulbazine


We have investigated the structural, elastic and thermodynamic properties of CaX (X = S, Se, and Te) using first-principles calculations. The exchange-correlation functional employed is the generalized gradient approximation of Wu and Cohen (GGA-WC). The estimated structural properties of these compounds are in excellent agreement with experimental data. The stability of the compounds was discussed on basis of the calculated elastic constants Cij, which are in good agreement with the experimental results. The thermodynamic properties of CaX materials are also calculated. Furthermore, the effects of temperature and pressure upon the heat capacities, expansion coefficients and bulk modulus have been calculated and discussed.


ab-initio calculation pressure elastic properties thermodynamic properties 


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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  • Rafik Maizi
    • 1
    Email author
  • Abdel-Ghani Boudjahem
    • 2
  • Mouhssin Boulbazine
    • 2
  1. 1.Laboratoire de Physique des Matériaux L2PM, Université du 8 mai 1945 GuelmaGuelmaAlgeria
  2. 2.Laboratoire de Chimie Appliquée, Université du 8 mai 1945 GuelmaGuelmaAlgeria

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