First-principles calculations of the electronic and structural properties of GaSb Academic Article


  • Semiconductors


  • © 2016, Pleiades Publishing, Ltd.In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B0); while for the cohesive energy (Ecoh), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

publication date

  • 2016/10/1


  • Band structure
  • Density functional theory
  • Elastic moduli
  • Electronic properties
  • Energy gap
  • Gallium compounds
  • Lattice constants
  • Local density approximation
  • Structural properties
  • approximation
  • bulk modulus
  • density functional theory
  • electronics
  • energy
  • gallium compounds
  • gradients
  • lattice parameters
  • plane waves
  • pseudopotentials

International Standard Serial Number (ISSN)

  • 1063-7826

number of pages

  • 7

start page

  • 1280

end page

  • 1286