Evolution of magnetic exchange between transition-metal atoms in TiS₂

In this study, we examine the magnetic and electrical properties of transition-metal atoms substituted into 2D titanium disulfide (TiS2). Using density functional theory and SCAN functional, we computationally substituted Ti with vanadium, chromium, and manganese and determined the magnetic ground state and Heisenberg exchange as a function of distance. Through our analysis, we find that, as the transition-metal atom increases in valance electrons and overall spin, the materials move from a standard FM exchange interaction to an RKKY-like magnetic exchange as the materials transition from semiconductors to metals.