The geometrical structure, electronic properties, and magnetic properties of the materials with different transition metal atoms (Co, Fe, Mn, Cr, Ti and V) co-adsorbed on a monolayer MoSi 2 P 4 substrate have been calculated based on first principles. The density of states of the transition metal co-adsorption system has a clear peak at the Fermi level, indicating the origin of magnetism. All adsorption systems are n -type doped, and charge transfer mainly occurs between TM and adjacent Si and Mo atoms. The Fe(Mo)Mn(Mo) adsorption system has the smallest magnetic moment, which is 5.150 μB, while the V(Si)Ti(Si) adsorption system has the largest magnetic moment, which is 8.56 μB. Fe(Mo)Fe(Mo) and V(Si)Ti(Si) of TM atom adsorption system show positive magnetic anisotropy and in-plane magnetic anisotropy. For other adsorption systems, MAE value is negative, showing vertical magnetic anisotropy. Our studies suggest that the application of Fe and Mn double transition metal atoms to monolayer MoSi 2 P 4 may have potential in spintronics. It can be seen from the figure that charge transfer mainly occurs between TM and adjacent Si and Mo atoms. In all magnetic adsorption systems, the yellow region between V atom and monolayer MoSi 2 P 4 is more obvious and extensive in the adsorption system V(Si)Ti(Si), indicating that the charge transfer amount of V atom in the adsorbed monolayer MoSi 2 P 4 is the largest. The yellow area around the Si atom is the most obvious, indicating that the Si atom gets the most charge.
Wang et al. (Sun,) studied this question.