Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation

  • Authors

    • Salah Daoud
    2017-01-23
    https://doi.org/10.14419/ijpr.v5i1.7093
  • Thermal Properties, Isothermal Bulk Modulus, Thallium- Phosphide Material, Quasi-Harmonic Debye Model Approximation.
  • The thermal properties of cubic zincblende (B3) thallium - phosphide (TlP) compound under high pressure up to 12 GPa have been studied using the quasi-harmonic Debye model approximation. The relative unit cell volume, the isothermal bulk modulus, the first order derivative isothermal bulk modulus, the Debye temperature and the Grüneisen parameter are studied at zero-temperature and at standard ambient temperature (298 K) respectively. Our obtained values of the different previous quantities are in general in agreement compared to other theoretical data of the literature.

  • References

    1. [1] 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/v1-i6/1.pdf.

      [2] Y. O. Ciftci, K. Colakoglu, E. Deligöz, "A First Principles Studies on TlX (X=P, As)", Central European Journal of Physics, Vol. 6, No. 4, (2008), pp. 802-807. https://doi.org/10.2478/s11534-008-0109-y.

      [3] N. Paliwal, V. Srivastava, A. K. Srivastava, "Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds", Advances in Materials Physics and Chemistry, Vol. 6, No.3, (2016), pp. 47-53. https://doi.org/10.4236/ampc.2016.63005.

      [4] N. Saidi-Houat, A. Zaoui, M. Ferhat, " Structural stability of thallium-V compounds", Journal of Physics: Condensed Matter, Vol. 19, No. 10, (2007), pp. 106221 (18pp). http://iopscience.iop. Org/0953-8984/19/10/106221/.

      [5] S. Daoud, N. Bioud, "Structural properties of (B3) TlP under pressure", International Journal of Physical Research. Vol. 2, No. 2, (2014), pp. 50- 55. https://doi.org/10.14419/ijpr.v2i2.3100.

      [6] S. Daoud, N. Bioud, "Semi-Empirical Prediction of Physical Properties of (B3) TlP Compound", International Journal of Physical Research. Vol. 2, No. 2, (2014), pp. 72-77. http://dx.doi.org/10.14419/ ijpr.v2i2.3361.

      [7] L. Shi, Y. Duan, L. Qin, " Structural Phase transition, electronic and elastic properties in TlX (X = N, P, As) Compounds: pressure-induced effects", Computational Materials Science, Vol. 50, (2010), pp. 203-210. https://doi.org/10.1016/j.commatsci.2010.07.027.

      [8] S. Singh, M. Sarwan, "High pressure phase transition and elastic behavior of TlX (X=N, P, as) semiconductors", Journal of Physics and Chemistry of Solids, Vol.74, (2013), pp. 487-495. https://doi.org/10.1016/j.jpcs.2012.11.016.

      [9] M. Ferhat & A. Zaoui, "Do all III-V compounds have the zinc-blende or wurtzite ground state structure?†Applied Physics Letters, Vol.88, No.16, (2006), pp. 161902-161904. https://doi.org/10.1063/1.2196050.

      [10] M. A. Blanco, E. Francisco, V. Luaña, Gibbs: "Isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model", Computer Physics Communications, Vol. 158, No.1, (2004), pp. 57-72. http://dx.doi.org/10.1016/j.comphy. 2003.12.001.

      [11] A. Otero-de-la-Roza and V. Luaña, "Gibbs2: A new version of the quasi-harmonic model code. II. Models for solid-state thermodynamics, features and implementation", Computer Physics Communications, Vol. 182, (2011), pp. 2232-2248. https://doi.org/10.1016/j.cpc.2011.05.009.

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

      [13] X-W. Sun, Y.D. Chu, Z.J. Liu, T. Song, P. Guo, and Q.F. Chen, "Shell and breathing shell model calculations for isothermal bulk modulus in MgO at high pressures and temperatures", Materials Chemistry and Physics, Vol. 116, No.1, (2009), pp. 34-40. https://doi.org/10.1016/j.matchemphys.2009.02.021.

      [14] D. P. Rai, M. P. Ghimire, R.K. Thapa, "A DFT Study of BeX (X = S, Se, Te) semiconductor: modified Becke Johnson (mBJ) Potential", Semiconductors, Vol. 48, No. 11, (2014), pp. 1447-1422. http://link.springer.com/article/10.1134/S1063782614110244. https://doi.org/10.1134/S1063782614110244.

      [15] F. Kong, G. Jiang, "Phase transition, elastic, thermodynamic properties of zinc-blend BeSe from first-principles", Physica B, Vol. 404, No. 21, (2009), pp. 3935-3940. https://doi.org/10.1016/j.physb.2009.07.131.

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    Daoud, S. (2017). Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation. International Journal of Physical Research, 5(1), 14-16. https://doi.org/10.14419/ijpr.v5i1.7093