| Abstract Scope |
Transition-metal dichalcogenides such as 2H-TaS₂ provide a tunable platform for studying coupled electronic, magnetic, and spin–orbit-driven phenomena. Their weak van der Waals interlayer bonding enables intercalation of guest atoms, allowing electronic and magnetic properties to be modified without strongly disrupting the in-plane covalent framework. In this work, first-principles density functional theory will be used to investigate 3d-transition-metal-intercalated 2H-TaS₂, focusing on V, Cr, Mn, Fe, Co, and Ni at different intercalation concentrations (0.25 to 0.33). We will examine magnetic ordering (FM/AFM), orbital hybridization, band structure, and density of states near the Fermi level. Spin–orbit coupling will be explicitly included to evaluate Berry-curvature-induced anomalous Hall conductivity. By comparing different intercalants and concentrations, this study aims to reveal how transition-metal d states hybridize with Ta-derived bands and govern magnetism, spin–orbit-coupled electronic structure, and anomalous transport in intercalated 2H-TaS₂. |