First-principle investigations of structural, electronic, thermal, and mechanical properties of AlPBi alloys.

Context: In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlPBi) at different concentrations is presented. The obtained results from our first-principle calculations are compared with previously reported studies in the literature and discussed in detail. Our computed results are found in a nice agreement where available with earlier reported results.

Structural, electronic and thermal properties of AlxGa1-xAs ternary alloys: Insights from DFT study.

In this research paper, we studied the structural, electronic and thermal properties of the zinc blende ternary alloys (AlGaAs) by the use of first-principles calculations based on FP-LAPW method (Full Potential Linear Augmented Plane Wave) within DFT (Density Functional Theory). Basically, the impact dependence of the lattice constants, band gaps, bulk moduli, heat capacities, Debye temperatures and mixing entropies on the composition x were investigated for different values of x (x = 0, 0.25, 0.