“…The effects of the on-site Hubbard interaction are considered. The effective parameter U eff is set to 0.8, 2.5, and 4.0 eV for Ti, Mn, and Fe elements, respectively, according to previous literature. , To examine the chemical stability of VTiI 6 , VMnI 6 , and VFeI 6 monolayers, their formation energies are first estimated, which can be expressed by the formula E f = E (VMI 6 ) – E (VI 3 ) – E (MI 3 ), where E (VMI 6 ), E (VI 3 ), and E (MI 3 ) are the energies of VMI 6 , VI 3 , and MI 3 (M = Ti, Mn, and Fe), respectively. The calculated E f for VTiI 6 , VMnI 6 , and VFeI 6 monolayers are −0.89, −1.61, and −0.41 eV/f.u., respectively.…”