Structural and electronic properties of boron- bismuth compound under pressure


  • Salah Daoud Laboratoire Matériaux et Systèmes Electroniques (LMSE), Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, Bordj Bou Arreridj, 34000, Algérie
  • Noudjoud Lebga Laboratoire d'Optoélectronique et Composants, Faculté des sciences, Université de Sétif 1, Sétif, 19000, Algérie





Density Functional Theory, Structural and Electronic Properties, III-V Materials.


In the present work, we report ï¬rst principles calculations of the pressure effect on the structural and electronic properties of Boron- Bismuth (BBi) compound in its zincblende phase. The pseudopotential plane wave (PPW) method in the framework of the density func-tional theory (DFT) within the local density approximation for the exchange-correlation functional, and the Hartwigzen-Goedecker-Hutter (HGH) scheme for the pseudopotential were used in the calculation. The unit cell volume, the molecular and crystal densities, the equation of state and also the linear and quadratic pressure coefficients of the energy band-gaps are investigated.


[1] A. Belabbes, A. Zaoui, & M. Ferhat, "Lattice dynamics study of bismuth III - V compounds", Journal of Physics Condensed Matter, Vol. 20, No. 41 (2008), pp. 415221 - 415224. http://iopscience.

[2] Kh. Bouamama, P. Djemia, N. Lebgaa & K. Kassali, "Ab initio calculation of the lattice dynamics of the Boron group-V compounds under high pressure", High Pressure Research, Vol. 27, No. 2 (2007), pp. 269 -277. doi/abs/10.1080 /08957950701265359#.VnmYl2zLTIU.

[3] D. Madouri & M. Ferhat, "How do electronic properties of conventional III-V semiconductors hold for the III-V boron bismuth BBi compound?†Physica Status Solidi (b), Vol. 242, No.14, (2005), pp. 2856 – 2863.

[4] S. Daoud, N. Bioud & N. Lebgaa, " Elastic and piezoelectric properties, sound velocity and Debye temperature of (B3) BBi compound under pressure", Pramana journal of physics, Vol. 81, No. 5, (2013), pp. 885-892. /fulltext.pdf.

[5] S. Cui, W. Feng, H. Hu, Z. Feng & Y. Wang, "First principles studies of phase stability, electronic and elastic properties in BBi compound", Computational Materials Science, Vol.47, No.4, (2010), pp. 968-972. 5609004418.

[6] E. Deligöz, K. Colakoglu, Y. O. Ciftci, & H. Ozisik, "The first principles study on boron bismuth compound", Computational Materials Science, Vol.39, No.3, (2007), pp. 533-540. http://www.

[7] S. Singh, & M. Sarwan, "Structural phase transition and high pressure elastic behavior of BX (X= Sb, Bi) compounds", Journal of optoelectronics and advanced materials, Vol.12, No.10, (2010), pp. 2106-2112.

[8] K. Amara, B. Soudini, D. Rached & A. Boudali, "Molecular dynamics study on thermomechanical properties of cubic BBi", Computational Materials Science, Vol. 44, No. 2, (2008) pp. 635-640.

[9] S. Daoud,“Mechanical properties of BBi compound under pressure ", International Journal of Scientific World: Vol. 3, No. 1 (2015), pp. 69 -75. /view/4218.

[10] E. Engel & R. M Dreizler, "Density Functional Theory", Springer-Verlag, New York, (2011).

[11] 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.

[12] S. Goedecker, M. Teter & J. Hutter, "Separable dual-space gaussian pseudopotentials", Physical Review B, Vol.54, No.3, (1996), pp. 1703-1710.

[13] C. Hartwigsen, S. Goedecker & J. Hutter, "Relativistic separable dual-space gaussian pseudopotentials from H to Rn", Physical Review B, Vol.58, No.7, (1998), pp. 3641-3662.

[14] 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.

[15] L. Vitos, "Computational quantum mechanics for materials engineers", Springer-Verlag London Limited, (2007). ISBN 978-184628-950-7.

[16] A. Zaoui, D. Madouri & M. Ferhat, "First-principles study of the ground state stability of III–V bismuth compounds", Philosophical Magazine Letters, Vol.89, No.12, (2009), pp.807-813,

[17] S. Q. Wang & H. Q. Yet, "Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure", Physical Review B, Vol.66, (2002), p 235111 (7pp). 35111.

[18] W. J. Tropf, M. F. Thomas & T. J. Harris, "Properties of crystals and glasses", Handbook of Optics, Vol. IV, McGraw-Hill, New York, (2004). handbook/v2ch33.pdf.

[19] S. Daoud & N. Bioud "Structural properties of (B3) TlP under pressure", International Journal of Physical Research, Vol. 2, No. 2, (2014), pp. 50-55. article/view/3100.

[20] S. Adachi, "Properties of Group-IV, III-V and II-VI Semiconductors", John Wiley & Sons, England, (2005). ISBN 0-470-09032-4.

[21] M. Ustundag, M. Aslan, & Battal G. Yalcin, "The first-principles study on physical properties and phase stability of Boron-V (BN, BP, BAs, BSb and BBi) compounds", Computational Materials Science, Vol. 81, (2014) pp. 471-477.

[22] P. Bhardwaj, M. Sarwan, R. Dubey, S. Singh, "Structural and mechanical properties of actinide pnictides", Journal of Molecular Structure, Vol. 1043, No. 1, (2013), pp. 85-90. science/journal/00222860/1043

[23] P. Vinet, J. Ferrante, J. R. Smith, J. H. Rose, "Temperature effects on the universal equation of state of solids", Physical Review B, Vol.35, (1987), pp. 1945-1953.

[24] P. Vinet, J. Ferrante, J. R. Smith, J. H. Rose, " Universality in the Compressive Behavior of Solids", NASA Technical Memorandum 87303, N 86-26775, (1986). /nasa/casi. ntrs.nasa. gov /19860019303.pdf.

[25] B. G. Yalcin, “Band gap characterization of ternary BBi1-xNx (0 ≤ x ≤ 1) alloys using modified Becke-Johnson (mBJ) potential", Physica B, Vol. 462, (2015), pp. 64-69. http://www.researchgate. net/publication/271510039.

[26] S. Daoud, N. Bioud, N. Lebgaa, L. Belagraa & R. Mezouar, "Pressure effect on structural, elastic and electronic properties of (B3) BSb compound", Indian Journal of Physics, Vol. 87, No. 4, (2013), pp. 355-362. 12648012-0231-y.

[27] S. Labidi, H. Meradji, S. Ghemid, S. Meçabih, B. Abbar, " Pressure dependence of electronic and optical properties of zincblende BP, BAs and BSb compounds", Journal of Optoelectronics and Advanced Materials, Vol. 11, No. 7, (2009), pp. 994 - 1001.

View Full Article: