The first principles study on the Boron antimony compound


Deligoz E., Colakoglu K., Ciftci Y.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, cilt.68, sa.4, ss.482-489, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 68 Konu: 4
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.jpcs.2006.11.021
  • Dergi Adı: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
  • Sayfa Sayıları: ss.482-489

Özet

We present the results of our calculations on Boron antimony (BSb) compound in zinc-blende (ZB) and rock-salt (RS) structures by performing ab initio calculations within the local density approximation (LDA). Some basic physical properties, such as lattice constant, bulk modulus, cohesive energy, phase transition pressure, second-order elastic constants (C-ij), phonon frequencies, and some band structural parameters are calculated and compared with those obtained with other recent theoretical works. In order to further understand the behaviour of BSb compound, we have also predicted, the pressure-dependent behaviours of the band gap, second-order elastic constants (C-ij), Young's modulus, poison ratios (v), Anizotropy factor (A), sound velocities, and Debye temperature for this hypothetical compound. (C) 2007 Elsevier Ltd. All rights reserved.