Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations
DOI:
https://doi.org/10.58452/jpcr.v1i2.24Keywords:
semiconducting materials, Ab-initio calculations, structural parameters, melting pointAbstract
Ab-initio calculations were performed to investigate the ground state and hydrostatic pressure effect
on the structural properties of GaSb semiconducting material. The projected augmented wave
pseudopotentials (PAW) approach in the framework of the density functional theory (DFT) as
implemented in the Quantum Espresso code was used. The exchange-correlation functional was
described with the generalized gradient approximation (GGA). Utilizing the energy - volume (E-V)
data, our values of the equilibrium lattice constant, the bulk modulus, and the pressure derivative of
the bulk modulus of GaSb semiconductor obtained from the Birch–Murnaghan equation of state
were found 6.220 Å, 44.84 GPa and 4.22, respectively. Our obtained data agree well with the
available experimental values and other theoretical data of the literature. In addition, the melting
point, the lattice thermal expansion coefficient and the microhardness of our material of interest
were also calculated and compared with the available experimental data of the literature.
