(FP-LPAW) Investigation of Ternary Alloys: CdS1−xTex

In this work we have investigated the structural, electronic, and thermodynamic properties of CdS1−xTex cadmium ternary alloy. The full potential linearized augmented plane wave (FP-LAPW) method was employed within density functional theory (DFT). For the electronic properties, in addition to the GGA correction, Engel-Vosko’s (EVGGA) formalism was also applied. The effect of composition on lattice constant, bulk modulus and band gap was studied. Deviations of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence (LCD) were observed for the alloy. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. Moreover, the thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing. ΔHm as well as the phase diagram.