Insights into half‐metallicity and spin‐dependent gap structures in Ti ₂ YPb (Y = Cr, Mn)

Abstract This study presented a comprehensive analysis of the structural, electronic, thermodynamic, and optical properties of full‐formula Heusler compounds Ti 2 YPb (Y = Cr, Mn) using density functional theory (DFT) calculations via the full potential linearized augmented plane wave method implemented in the Wien2k software, with the generalized gradient approximation. The analysis focused on Ti 2 MnPb and Ti 2 CrPb, where the results showed that Ti 2 MnPb exhibited half‐metallic behavior, while Ti 2 CrPb displayed magnetic semiconducting behavior characterized by distinct energy gaps in the majority and minority spin channels. The study also demonstrated the stability of these compounds under various thermal conditions. Optical characterization revealed their potential for energy storage applications and optical sensors, with Ti 2 MnPb showing superior energy storage capability compared to Ti 2 CrPb. These findings highlight the significant impact of replacing Cr with Mn on the electronic and optical properties of these materials, positioning them as promising candidates for advanced technological applications in magnetic electronics, magnetic data storage, and photovoltaic devices.