The data obtained in this work includes the structural and electronic properties of Cd and Zn metal monochalcogenides (MMCs) in their wurtzite structure. The lattice parameters, bandgap, band structure, and density of states were calculated using the full potential linearized augmented plane wave method (FP-LAPW) in combination with the gga_x_gam-mpw1k functional.
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we calculated the lattice parameters, electronic band structure, and bandgap of ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe compounds in the wurtzite structure using the gga_x_gam-mpw1k functional in conjunction with the full potential linearized augmented plane wave method (FP-LAPW) implemented in the ELK code. The plane wave cutoff for the basis function was set to RK max = 8.0, and a mesh of 10 x 10 x 20 k-points has been used for the Brillion zone integrations in the corresponding irreducible wedge. The crystallographic data needed for modeling unit cells and CIFs were obtained from the COD database. Moreover, CIF2CELL software had been employed to prepare the inputs. Xmgraceand VESTA softs had been used for results visualization.