LAUSR

Abstract Structural, mechanical and optoelectronic features of cubic MgxCd1−xS, MgxCd1−xSe and MgxCd1−xTe are calculated using density functional FP-LAPW approach. Exchange-correlation potentials are calculated for structural and mechanical properties with WC-GGA and optoelectronic properties with mBJ, EV-GGA and PBE-GGA schemes. Each ternary specimen exhibits thermodynamic stability. In each system, nonlinear decrease in each of the a 0 , B 0 , C 11 , C 12 and C 44 with increase in Mg-concentration x is observed. Each specimen exhibits elastic anisotropy, ductility and dominancy of ionic bonding. Each binary and ternary specimen is a direct (Γ-Γ) band gap ( E g ) semiconductor. In each system, calculated E g increases nonlinearly with increase in x. Optical excitations from chalcogen-p to Cd-6s, 5p and Mg-4s, 4p contribute intense peaks in each e 2 ( ω ) spectra. Nature of variation of zero-frequency limit in each of the e 1 ( ω ) , n ( ω ) and R ( ω ) spectra and critical point in each of the e 2 ( ω ) , k ( ω ) , σ ( ω ) and α ( ω ) spectra with x is opposite and similar, respectively, to the nature of variation of E g with x.