Structural properties of (B3) TlP under pressure

  • Authors

    • Salah Daoud Faculté des Sciences et de la Technologie, Université de Bordj Bou Arreridj, 34000, Algeria
    • Nadhira Bioud Laboratoire d'Optoélectronique et Composants, Université Ferhat Abbes- Sétif, 19000, Algeria
    2014-08-12
    https://doi.org/10.14419/ijpr.v2i2.3100

  • We present an Ab-initio study of the pressure effect on the structural properties of thallium phosphide (TlP) compound. The plane-wave pseudopotential approach to the density functional theory (DFT) within the local density approximation (LDA) implemented in Abinit code was used. The equilibrium lattice parameter, bulk modulus and its pressure derivatives, crystal density, near-neighbor and nearest-neighbor distances are calculated. The threshold pressure of the phase transition, the volume collapses and the Debye temperature are also obtained. Our results are in general in very good agreement with the previous results of the literature.

    Keywords: PP-PW Approach, Structural Properties, TlP Compound.

  • References

    1. R. R. Reddy, Y. Nazeer Ahammed, P. Abdul Azeem, K. Rama Gopal, B. Sasikala Devi &T. V. R. Rao, "Dependence of Physical Parameters of Compound Semiconductors on Refractive Index", Defense Science Journal, Vol. 53, No. 3, (2003), pp. 239-248. http://www.publications.drdo.gov.in/ojs/index.php/dsj/article/view/2272.
    2. Y. O. Ciftci, K. Colakoglu & E. Deligoz, "A First Principles Studies on TlX (X=P, As)", Central European Journal of Physics, Vol. 6, No. 4, (2008), pp. 802-807. http://link.springer.com/article/10.2478%2Fs11534-008-0109-y. http://dx.doi.org/10.2478/s11534-008-0109-y
    3. 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/.
    4. E. Engel & R. M Dreizler, "Density Functional Theory", Springer-Verlag, New York, (2011). http://dx.doi.org/10.1007/978-3-642-14090-7.
    5. X Gonze, J.-M. Beuken a, R. Caracas, et al, "First-principles computation of material properties: the ABINIT software project" Computational Materials Science, Vol. 25, (2002), pp. 478-492. ‎ www.researchgate.net/computationmaterial/9fcfd50c5f4ec3f833.pdf.
    6. X. Gonze, G. M. Rignanese, M. Verstraete, et al. "A brief introduction to the ABINIT software package", Zeitschrift für Kristallographie, Vol.220, No.5-6, (2005), pp. 558-562. dx.doi.org/10.1524/zkri.220.5.558.65066.
    7. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http://www.abinit.org).
    8. S. Goedecker & J. Hutter, "Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", Physical Review B, Vol. 58, (1998), pp. 3641-3662. http://dx.doi.org/10.1103/PhysRevB.58.3641. http://dx.doi.org/10.1103/PhysRevB.58.3641.
    9. S. Goedecker, M. Teter, & J. Hutter, "Separable Dual-Space Gaussian Pseudopotentials", Physical Review B, Vol. 54, No. 3, (2003), pp. 1703-1710. https://trac.cc.jyu.fi/projects/toolbox/raw.../wiki/.../GTH_96.pdf. http://dx.doi.org/10.1103/PhysRevB.54.1703.
    10. J. P. Perdew & Y. Wang, "Accurate and simple analytic representation of the electron-gas correlation energy", Physical Review B, Vol. 45, No. 32, (2003), pp. 13244-13249. link.aps.org/doi/10.1103/PhysRevB.45.13244.‎
    11. H .J. Monkhorst & J. D. Pack, "Special points for Brillouin-zone integrations", Physical Review B, Vol.13, No.12, (1976), pp. 5188-5192. DOI: http://dx.doi.org/10.1103/PhysRevB.13.5188.
    12. F. Murnaghan, "The Compressibility of Media under Extreme Pressures", Proceedings of the National Academy of Sciences of the United States of America, Vol. 30, No. 9, (1944), pp. 244-247. doi:10.1073/pnas.30.9.244. http://dx.doi.org/10.1073/pnas.30.9.244.
    13. S. Q. Wang & H. Q. Yet, "Plane-wave pseudopotential study on mechanical and electronic properties for IVand III-V crystalline phases with zinc-blende structure", Physical Review B, Vol.66, (2002), pp. 235111 (7pp). link.aps.org/doi/10.1103/PhysRevB.66.235111.
    14. 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. www.sciencedirect.com/science/article/pii/S0927025610004532. http://dx.doi.org/10.1016/j.commatsci.2010.07.027.
    15. M. van Schilfgaarde, An-Ban Chen, S. Krishnamurthy & Arden Sher, "InTlP - a proposed infrared detector material", Applied Physics Letters, Vol.65, No.21, (1994), pp. 2714-2716. http://dx.doi.org/10.1063/1.112567. http://dx.doi.org/10.1063/1.112567.
    16. 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. www.sciencedirect.com/science/article/pii/S0022369712003617. http://dx.doi.org/10.1016/j.jpcs.2012.11.016.
    17. 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. http://dx.doi.org/10.1063/1.2196050.
    18. S. Adachi, "Properties of Group-IV, III-V and II-VI Semiconductors", John Wiley & Sons, England, (2005). http://dx.doi.org/10.1002/0470090340.
    19. F. Birch, "Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K", Journal of Geophysical Research, Vol. 83, No. B3, (1978), pp. 1257 - 1268. DOI: 10.1029/JB083iB03p01257 http://dx.doi.org/10.1029/JB083iB03p01257.
    20. W. J. Tropf, M. F. Thomas & T. J. Harris, "Properties of crystals and glasses", Handbook of Optics, Vol. IV, McGraw-Hill, New York, (2004).
    21. S. Adachi, "Physical properties of III-V semiconductor compounds", New York: John Wiley & Sons, (1992). http://dx.doi.org/10.1002/352760281X.

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  • How to Cite

    Daoud, S., & Bioud, N. (2014). Structural properties of (B3) TlP under pressure. International Journal of Physical Research, 2(2), 50-55. https://doi.org/10.14419/ijpr.v2i2.3100