DFT investigation reveals semiconductor behavior and correlations in CaZnX materials, highlighting compositions and dimensions.
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.
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Saumya Srivastava (2025) studied this question.
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