The electronic and magnetic properties of alloyed Ti_1-xM_xSe₂ (M=V, Cr, Mn; x= 0.11, 0.44, 0.89, 1.00) systems: Ab-initio calculations

Calculations using density functional theory (DFT) were performed to study the electronic and magnetic properties of alloyed Ti_1-xM_xSe₂ (M=V, Cr, Mn; x= 0.11, 0.44, 0.89, 1.00) monolayer (ML) systems. Titanium diselenide monolayer was found to exhibit a nonmagnetic metallic nature in its pristine form. However, the alloyed Ti_1-xM_xSe₂ systems were found to exhibit metallic magnetic structures. The total magnetic moment per formula unit (f.u) of all alloyed Ti_1-xM_xSe₂ systems was found to increase as a function of x.  The Ti_1-xV_xSe₂ systems were found to exhibit 0.14, 0.50, 0.71, and 0.73 µ_B/f.u. for x= 0.11, 0.44, 0.89, and 1.00, respectively. However, alloying with Cr (Mn) in Ti_1-xCr_xSe₂ (Ti_1-xMn_xSe₂) systems yielded higher values of 0.27 (0.30), 1.07 (1.17), 1.99 (2.39), and 2.19 (2.17) µ_B/f.u. for x= 0.11, 0.44, 0.89, and 1.00, respectively. The alloyed TiSe₂ monolayer showed the contribution of the metal atoms to the magnetization of the material and exhibits immense potential of the alloyed concentration compounds in spintronic applications.