First-principle study of structural and optical properties of MgSiSb2

Abstract

In this work, we report the results of structural and optical properties of the ternary II-IV-V2 (MgSiSb2) chalcopyrite semiconductor using the full-potential linearized augmented plane wave (FP-LAPW) scheme in the frame of generalized gradient approximation (GGA). The lattice parameters (a, c), the internal structure parameter, u, describing the position of Mg atom and the (c/a) ratio are optimized. The results are in good agreement with theoretical data obtained by using other methods. The linear optical properties namely the real and imaginary parts of dielectric function, refractive index and extinction coefficient are calculated. MgSiSb2 compound is observed to present very weak birefringence.