Advertisement

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
STRUCTURE OF MATTER AND QUANTUM CHEMISTRY

Abstract

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.

Keywords:

ab-initio calculation pressure elastic properties thermodynamic properties 

REFERENCES

  1. 1.
    A. L. Ruoff and T. A. Grzybowski, in Solid State Physics under Pressure, Ed. by S. Minomura (Terra Scientific, Tokyo, 1985).Google Scholar
  2. 2.
    S. Yamaoka, O. Shimomuro, H. Nakazawa, and O. Fukunaga, Solid State Commun. 33, 87 (1980).CrossRefGoogle Scholar
  3. 3.
    T. A. Grzybowski and A. L. Ruoff, Phys. Rev. B 27, 6502 (1983).CrossRefGoogle Scholar
  4. 4.
    T. A. Grzybowski and A. L. Ruoff, Phys. Rev. Lett. 53, 489 (1984).CrossRefGoogle Scholar
  5. 5.
    H. G. Zimmer, H. Winzen, and K. Syassen, Phys. Rev. B 32, 4066 (1985).CrossRefGoogle Scholar
  6. 6.
    R. Pandey and S. Sivaraman, J. Phys. Chem. Solids 52, 211 (1991).CrossRefGoogle Scholar
  7. 7.
    S. Asano, N. Yamashita, and Y. Nakao, Phys. Status Solidi 89, 663 (1978).CrossRefGoogle Scholar
  8. 8.
    Y. Nakanishi, T. Ito, Y. Hatanaka, and G. Shimaoka, Appl. Surf. Sci. 66, 515 (1992).Google Scholar
  9. 9.
    H. Luo, R. G. Raymond, G. Greene, K. Ghandehari, Li Ting, and A. L. Ruoff, Phys. Rev. B 50, 16232 (1994).CrossRefGoogle Scholar
  10. 10.
    R. W. G. Wyckoff, Crystals Structures (Wiley, New York, 1963), Vol. 1.Google Scholar
  11. 11.
    P. Richet, H. K. Mao, and P. M. Bell, J. Geophys. Res. 93, 15279 (1988).CrossRefGoogle Scholar
  12. 12.
    G. A. Saum and E. B. Hensley, Phys. Rev. B 113, 1019 (1959).CrossRefGoogle Scholar
  13. 13.
    Y. Kaneko and T. Koda, J. Cryst. Growth 86, 72 (1988).CrossRefGoogle Scholar
  14. 14.
    Y. Kaneko, K. Morimoto, and T. Koda, J. Soc. Jpn. 52, 4385 (1985).CrossRefGoogle Scholar
  15. 15.
    M.-S. Jin, N.-O. Kim, H.-G. Kim, and C.-S. Yoon, J. Korean Phys. Soc. 39, 692 (2001).Google Scholar
  16. 16.
    J.-G. Zhang, P. C. Eklund, Z. L. Hua, L. G. Salamaca-Riba, and M. Wuttig, J. Mater. Res. 7, 411 (1992).CrossRefGoogle Scholar
  17. 17.
    H. Khachai, R. Khenata, A. Haddou, A. Bouhemadou, A. Boukortt, B. Soudini, F. Boukabrine, and H. Abid, Phys. Proc. 2, 921 (2009).CrossRefGoogle Scholar
  18. 18.
    R. Khenata, H. Baltache, M. Rerat, M. Driz, M. Sahnoun, B. Bouhafs, and B. Abbar, Phys. B (Amsterdam, Neth.) 371, 12 (2006).Google Scholar
  19. 19.
    Z. Charifi, H. Baaziz, F. El Haj Hassan, and N. Bouarissa, J. Phys: Condens. Matter 17, 4083 (2005).Google Scholar
  20. 20.
    Boucenna, Y. Medkour, L. Louail, M. Boucenna, A. Hachemi, and A. Roumili, Comput. Mater. Sci. 68, 325 (2013).CrossRefGoogle Scholar
  21. 21.
    S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. 220, 567 (2005).Google Scholar
  22. 22.
    X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002).CrossRefGoogle Scholar
  23. 23.
    X. Gonze, B. Amadon, P. M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, et al., Comput. Phys. Commun. 180, 2582 (2009).CrossRefGoogle Scholar
  24. 24.
    Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006).CrossRefGoogle Scholar
  25. 25.
    A. Shaukat, Y. Saeed, N. Ikram, and H. Akbarzadeh, Eur. Phys. J. B 62, 439 (2008).CrossRefGoogle Scholar
  26. 26.
    Z. Ping, L. Zhifeng, W. Xinqiang, Z. Mu, H. Chenghua, Z. Zhou, and W. Jinghe, J. Phys. Chem. Solids 75, 662 (2014).CrossRefGoogle Scholar
  27. 27.
    L. Liu, Y. Bi, J. Xu, and X. Chen, Phys. B (Amsterdam, Neth.) 405, 2175 (2010).Google Scholar
  28. 28.
    N. Munjal, V. Sharma, G. Sharma, V. Vyas, B. K. Sharma, and J. E. Lowther, Phys. Scr. 84, 035704 (2011).CrossRefGoogle Scholar
  29. 29.
    H. J. Monkhorst and J. D. Park, Phys. Rev. B 13, 5188 (1976).CrossRefGoogle Scholar
  30. 30.
    F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1947).CrossRefGoogle Scholar
  31. 31.
    A. Otero-de-la-Rosa, D. Abbasi-Pérez, and V. Luaña, Comput. Phys. Commun. 182, 2232 (2011).CrossRefGoogle Scholar
  32. 32.
    P. Cortona and P. Masi, J. Phys.: Condens. Matter 10, 8947 (1998).Google Scholar
  33. 33.
    F. Marinelli and A. Lichanot, Chem. Phys. Lett 367, 430 (2003).CrossRefGoogle Scholar
  34. 34.
    G. K. Straub and W. A. Harrision, Phys. Rev. B 39, 10325 (1989).CrossRefGoogle Scholar
  35. 35.
    P. Bhardwaj, S. Singh, and R. K. Singh, J. Optoelectron. Adv. Mater. 12, 1297 (2010).Google Scholar
  36. 36.
    M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1954).Google Scholar
  37. 37.
    J. Wang and S. Yip, Phys. Rev. Lett. 71, 4182 (1993).CrossRefGoogle Scholar
  38. 38.
    A. Polian and M. Grimsditch, Phys. Rev. B 60, 1468 (1999).CrossRefGoogle Scholar
  39. 39.
    M. J. Herrera-Cabrera, P. Rodríguez-Hernández, and A. Muñoz, Phys. Status Solidi B 223, 411 (2001).CrossRefGoogle Scholar
  40. 40.
    M. B. Kanoun, A. E. Merad, G. Merad, J. Cibert, and H. Aourag, Solid-State Electron. 48, 1601 (2004).CrossRefGoogle Scholar

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

Personalised recommendations