First principle calculations of structural, electronic, thermodynamic and optical properties of Pb(1-x)Ca(x)S,Pb(1-x)Ca(x)Se and Pb(1-x)Ca(x)Te ternary alloys.

Using first principles total energy calculations within the full potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural, electronic, thermodynamic and optical properties of Pb(1-x)Ca(x)S, Pb(1-x)Ca(x)Se and Pb(1-x)Ca(x)Te ternary alloys. The effect of composition on lattice parameter, bulk modulus, band gap, refractive index and dielectric function was investigated. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence were observed for the three alloys.