EOS parameters and elastic properties of cubic rock-salt BP

  • Authors

    • Salah DAOUD Mohamed Elbachir El Ibrahimi, Bordj Bou Arreridj University
    2019-05-06
    https://doi.org/10.14419/ijpr.v7i1.25863
  • Ab-Initio Calculation, BP Material, Equation of State, Elastic Constants, Thermal Properties.

  • Abstract

    The present work aims to study the equation of state (EOS) under compression up to 100 GPa, and the elastic properties of cubic rocksalt Boron phosphide (BP) material. The EOS parameters and the elastic constants of our material of interest were predicted using plane wave-pseudopotential (PW-PP) approach in the framework of the density functional theory (DFT) and the density functional perturbation theory (DFPT) with the generalized gradient approximation (GGA) for the exchange-correlation functional. The Young modulus, the Poisson's ratio, the sound velocity, the Debye temperature and the melting temperature of the aggregate material were also presented. The results obtained are in general in good agreement compared to other data of the literature.

  • References

    1. [1] P. Kocinski and M. Zbroszczyk, "Calculated structural and electronic properties of boron phosphide under pressure", Semiconductor Science and Technology, Vol. 10, No. 11, (1995), pp. 1452-1457. https://doi.org/10.1088/0268-1242/10/11/004.

      [2] A. Bouhemadou, R. Khenata, M. Kharoubi, T. Seddik, Ali H. Reshak, and Y. Al-Douri, " FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects ", Computational Materials Science, Vol. 45, No. 2, (2009), pp. 474-479. https://doi.org/10.1016/j.commatsci.2008.11.013.

      [3] O. Arbouche, B. Belgoumène, B. Soudini, Y. Azzaz, H. Bendaoud, and K. Amara, " First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP) ", Computational Materials Science, Vol. 47, No. 3, (2010), pp. 685-692. https://doi.org/10.1016/j.commatsci.2009.10.009.

      [4] S. Daoud, K. Loucif, N. Bioud, N. Lebga, and L. Belagraa, " Effect of hydrostatic pressure on the structural, elastic and electronic properties of (B3) boron phosphide ", Pramana Journal of Physics, Vol. 79, No. 1, (2012), pp. 95-106. https://doi.org/10.1007/s12043-012-0283-8.

      [5] S. Daoud, N. Bioud, and N. Lebga, "Elastic, optoelectronic and thermal properties of boron phosphide ", Journal of Nano- and Electronic Physics, Vol. 5, No. 4, (2013), pp. 04061 (6 pages). https://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04061.pdf.

      [6] S. Daoud, N. Bioud, and N. Lebga, "Mechanical, piezoelectric and some thermal properties of (B3) BP under pressure", Journal of Central South University, Vol. 21, No. 1, (2014), pp. 58-64. https://doi.org/10.1007/s11771-014-2394-4.

      [7] The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors. http://www.abinit.org.

      [8] M. Fuchs and M. Scheffler, "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density- functional theory", Computer Physics Communications, Vol.119, No. 1, (1999), pp. 67-98. https://doi.org/10.1016/S0010-4655(98)00201-X.

      [9] J.P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple", Physical Review Letters, Vol. 77, No. 18, (1996), pp. 3865 - 3868. https://doi.org/10.1103/PhysRevLett.77.3865.

      [10] H.J. Monkhorst, and J.D. Pack, "Special points for Brillouin-zone integrations", Physical Review B, Vol. 13, No. 12, (1976), pp. 5188 - 5192. https://doi.org/10.1103/PhysRevB.13.5188.

      [11] S. Daoud, R. Mezouar and A. Benmakhlouf, " Equation of state and some other properties of rock-salt AlN ", International Journal of Physical Research, Vol. 6, No. 1, (2018), pp. 49-52. https://doi.org/10.14419/ijpr.v6i1.10754.

      [12] S. Daoud, R. Mezouar, and A. Benmakhlouf, " Structural and piezoelectric coefficients of AlP under pressure", International Journal of Physical Research, Vol. 6, No. 2, (2018), pp. 53-55. https://doi.org/10.14419/ijpr.v6i2.11020.

      [13] H. Meradji, S. Drablia, S. Ghemid, H. Belkhir, B. Bouhafs & A. Tadjer, "First-principles elastic constants and electronic structure of BP, BAs, and BSb", Physica Status Solidi B, Vol. 241, No. 13, (2004) pp. 2881-2885. https://doi.org/10.1002/pssb.200302064.

      [14] S. Daoud, "Mechanical and piezoelectric properties, sound velocity and Debye temperature of thallium-phosphide under pressure", International Journal of Advanced Research in Physical Science, Vol. 1, No. 6, (2014), pp. 1-11. www.arcjournals.org/pdfs/ijarps/v1i6/1.pdf.

      [15] F. El Haj Hassan, H. Akbarzadeh, and M. Zoaeter, "Structural properties of boron compounds at high pressure", Journal of Physics: Condensed Matter, Vol. 4, No. 3, (2004), pp. 293–301. https://doi.org/10.1088/0953-8984/16/3/009.

      [16] S. Daoud, N. Bioud, and N. Lebga, " Elastic and thermophysical properties of BAs under high pressure and temperature ", Chinese Journal of Physics, Vol. 57, (2019), pp. 165-178. https://doi.org/10.1016/j.cjph.2018.11.018.

      [17] S. Daoud," Sound velocities and thermal properties of BX (X=As, Sb) compounds", International Journal of Scientific World: Vol. 3, No. 1 (2015), pp. 43-48. https://doi.org/10.14419/ijsw.v3i1.4039.

      [18] S. Daoud," Sound velocities and thermal properties of BeX (X=S, Se and Te) alkaline-earth chalcogenides ", International Journal of Scientific World: Vol. 5, No. 1 (2017), pp. 9-12. https://doi.org/10.14419/ijsw.v5i1.6929.

      [19] S. Daoud, andN. Bouarissa, "Elastic, piezoelectric and thermal properties of zinc-blende AlN under pressure ", Theoretical Chemistry Accounts, Vol. 138, No. 4, (2019), pp. 49 (10 pages). https://doi.org/10.1007/s00214-019-2439-9.

      [20] S.U. Rehman, F.K. Butt, F. Hayat, B. Ul Haq, Z. Tariq, F. Aleem, and C. Li, "An insight into a novel cubic phase SnSe for prospective applications in optoelectronics and clean energy devices", Journal of Alloys and Compounds, Vol. 733, No. 5 (2018), pp. 22-32. https://doi.org/10.1016/j.jallcom.2017.10.192.

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  • How to Cite

    DAOUD, S. (2019). EOS parameters and elastic properties of cubic rock-salt BP. International Journal of Physical Research, 7(1), 7-10. https://doi.org/10.14419/ijpr.v7i1.25863

    Received date: 2019-01-13

    Accepted date: 2019-04-18

    Published date: 2019-05-06