A Computational Study of Metal Monochalcogenides: Examining the Accuracy of the gga_x_gam-mpw1k Functional in Predicting Band Gaps

Abstract

Abstract In this work, we used the full potential linearized augmented plane wave method (FP-LAPW) in combination with the gga_x_gam-mpw1kfunctional to calculate the structural and electronic properties of Cd and Zn metal monochalcogenides (MMCs) in their wurtzite structure. We report results for lattice parameters, bandgap, band structure, and density of states, which are in good agreement with previous theoretical calculations and available experimental data. Our study also revealed that the effectiveness of these methods is due to their efficient treatment of d-state electrons.