First principle study of the structural, electronic, optical and thermodynamic properties of the cubic Al_1−xB_xAs ternary alloys

Employing the density function theory (DFT) within the full potential linearized augmented plane wave (FP-LAPW) method implemented in the Wien2k package, the structural, electronic and optical properties of the ternary Al1−xBxAs alloys with their bordered binary compounds AlAs and BAs have been investigated. In order to get the difference between the generalized gradient approximations (GGA) proposed to the exchange and correlation potential, we have interested in this work for the Wu-Cohen (WC-GGA), Perdew–Burke–Ernzerhof (PBE-GGA) and Perdew et al (PBEsol-GGA) schemes which are used to calculate the above mentioned properties. Furthermore, the modified Becke Johnson potential of Tran and Blaha (TB-mBJ) method is also used to determinate accurate band gap energies of the interested materials. The structural properties such as the lattice constant, bulk modulus and the pressure derivative are computed from the total energy given in the cubic structure for the ternary alloy Al1−xBxAs at the compositions (x = 0.0, 0.25, 0.50, 0.75, 1.0). The electronic band structures, the densities of state (DOS) as well as the optical properties for the same compositions are also computed. The obtained results compared well with the experimental data and previous theoretical results. Moreover, in this study we have also invoking the thermodynamic and the elastic properties of materials in the goal to understanding the behavior of the alloys under the effect of temperature and the pressure.