The first principles study on the Boron antimony compound


Deligoz E., Colakoglu K., Ciftci Y.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, vol.68, no.4, pp.482-489, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 68 Issue: 4
  • Publication Date: 2007
  • Doi Number: 10.1016/j.jpcs.2006.11.021
  • Title of Journal : JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
  • Page Numbers: pp.482-489
  • Keywords: ab initio calculations, elastic properties, electronic structure, lattice dynamics, thermodynamic properties, ELASTIC PROPERTIES, THERMODYNAMIC PROPERTIES, STRUCTURAL-PROPERTIES, ELECTRONIC-PROPERTIES, LATTICE-DYNAMICS, COMPOUNDS BP, BAS, 1ST-PRINCIPLES, BN, CONSTANTS

Abstract

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.