Computational insights into the magnetoelectronic and half-metallic tendencies of K2NaXI6 (X = Sc, Ti, V) double perovskite compounds

Double perovskites have gained prominence in materials science due to their unique properties and diverse applications. Our study explores the magnetoelectronic characteristics of the K2NaXI6 series, where X is Sc, Ti, or V. We employed density functional theory (DFT) calculations using the PBEsol functional and the KTB-mBJ method to predict magnetic properties accurately. Our results revealed distinct electronic behaviors within the series. K2NaScI6 exhibited semiconducting properties with a direct band gap at the Gamma point, suggesting potential for light-emitting and absorbing applications. Conversely, K2NaTiI6 and K2NaVI6 displayed half-metallic behavior with band gaps in the minority spin channel, indicating potential for spin-dependent electronic transport. To further understand chemical bonding and interactions, we conducted Bader charge analysis and electron density calculations. These investigations provide comprehensive insights into the charge distribution and bonding characteristics of these promising double perovskite materials.