Exploring the Structural and Electronic Properties of CaZnX (X = C and Si) Half-Heusler Compounds: A DFT Investigation

This study employs Density Functional Theory in WIEN2k software to investigate the structural and electronic parameters of CaZnX (X = C and Si) half-Heusler materials. The Perdew-Burke-Enzerhof (PBE-GGA) potential functional, was utilized for structural optimization and the Tran-Blaha modified Becke and Johnson (TB-mBJ) approach is incorporated with PBE-GGA for band gap and optical parameters determination. The investigation of these materials reveals correlations between their atomic composition and lattice dimensions, as well as their semiconductor behavior.