FP-LAPW investigations of SrS1−xSex, SrS1−xTexand SrSe1−xTexternary alloys

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The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the effect of composition on the structural, electronic, optical and thermodynamic properties of SrS1−xSex, SrS1−xTex and SrSe1−xTex ternary alloys. For exchange–correlation energy and corresponding potential, the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and Engel–Vosko (EVGGA) have been used. Deviation of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the three alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The refractive index and optical dielectric constant for the alloys of interest are calculated by using different models. In addition the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys.