Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations

• Structural and electronic properties of ScxGa1-xP were investigated by DFT scheme.
• The lattice constants of ScxGa1-xP increase with the Sc concentration x.
• The elastic stability of ScxGa1-xP is investigated for the first time.
• ZnS ScxGa1-xP compounds show a Γ direct band-gap for x = 0.25.
• Calculations predict ScxGa1-xP to be stable at high temperature.

We carried out a theoretical study on the structural stability, elastic, electronic and thermodynamic properties of the ScxGa1−x P compound (x = 0, 0.25, 0.50, 0.75 and 1) in the ZnS and NaCl crystallographic phases. For this purpose, we performed ab initio calculations using the DFT within LDA and GGA approximations. To solve the Kohn-Sham equations, we implemented the accurate full-potential linearized augmented plane wave method. From the results obtained, it can be noted that for the 0≤x≤0.30 range, the most stable structure of ScxGa1−x P is the ZnS phase, and for the 0.30