SHORT RESEARCH COMMUNICATION Pressure effect on structural, elastic and electronic properties of (B3) BSb compound S Daoud 1 *, N Bioud 2 , N Lebgaa 2 , L Belagraa 3 and R Mezouar 1 1 Faculte´ des Sciences et de la Technologie, Universite´ Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, Bordj Bou Arreridj, Algeria 2 Laboratoire d’Optoe´lectronique et Composants, Universite´ Ferhat Abbes, Se´tif, Algeria 3 Laboratoire Mate´riaux et Syste`mes Electroniques, Universite´ Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, Bordj Bou Arreridj, Algeria Received: 23 August 2012 / Accepted: 21 November 2012 / Published online: 19 December 2012 Abstract: In this paper we present the results obtained from first-principles calculations of the pressure effect on the structural, elastic and electronic properties of (B3) boron-antimonide, using the pseudopotential plane wave method (PP- PW) based on density functional theory within the Teter and Pade exchange–correlation functional form of the local density approximation. The lattice parameter constant, crystal density, independent elastic constants, bulk modulus, shear modulus, zener anisotropy parameter and linear and quadratic pressure coefficients of the energy bandgaps under high pressures are presented. In the investigation of the stability criteria, the results show a phase transition from the zincblende (B3) to rock-salt (B1) phase (or to amorphous state) at around 0.72 Mbar, which is generally in good agreement with the available theoretical data reported in the literature. Keywords: PP-PW method; Pressure effect; Elastic and electronic properties; (B3) BSb compound PACS Nos.: 45.10.-b; 81.05.Ea; 31.15.E- 1. Introduction In recent years, research on nanosized semiconductors has fueled up in view of the increasing demand for miniaturi- zation in optoelectronic industry [1]. Boron-antimonide (BSb) is yet to be synthesized experimentally, the zinc- blende structure is chemically unstable at ambient, but there is possibility that it might be stabilized at higher pressure [2, 3]. It shows strong covalent character and exhibits an unusual behavior due to small core and absence of ‘‘p’’ electrons in boron atom compared to other group III–V compounds [4]. Under hydrostatic pressure the low pressure phase is destabilized and structural phase transi- tion occurs. For BSb, the phase transition appears at pressure of 68 GPa [5]. Singh et al. [6] used the three-body interactions potential (TBIP) approach, to study the phase transition pressure of (B3) BSb compound. Recently, Yadav et al. [7] have calculated the optoelectronic parameters of this compound with the help of plasma oscillations theory of solids. In the present work, we report first principles study of the hydrostatic pressure effect on the unit cell volume V, crystal density g, independent elastic constants C ij , bulk modulus B, shear modulus G, zener anisotropy factor Z, the linear and quadratic pressure coefficients of the energy bandgaps and stability criteria for BSb compound in its structure zincblende (space group F 43 m) phase, using the pseudopotential plane wave method, in the framework of the density functional theory within the local density approximation. 2. Computational methods The first-principles calculations were performed by employing pseudopotential plane-waves approach based on the density functional theory [8] and implemented in the ABINIT code [9]. We used the Teter and Pade (fitting of PW92 data) parameterization [10] for LDA. Only the outermost electron of each atom explicitly considered in *Corresponding author, E-mail: salah_daoud07@yahoo.fr Indian J Phys (April 2013) 87:355–362 DOI 10.1007/s12648-012-0231-y Ó 2012 IACS