Spin Polarization Properties of Two Dimensional GaP(3) Induced by 3d Transition-Metal Doping

The electronic structure and spin polarization properties of monolayer GaP(3) induced by transition metal (TM) doping were investigated through a first-principles calculation based on density functional theory. The calculation results show that all the doped systems perform spin polarization properties, and the Fe–doped system shows the greatest spin polarization property with the biggest magnetic moment. Based on the analysis from the projected density of states, it was found that the new spin electronic states originated from the p–d orbital couplings between TM atoms and GaP(3) lead to spin polarization. The spin polarization results were verified by calculating the spin density distributions and the charge transfer. It is effective to introduce the spin polarization in monolayer GaP(3) by doping TM atoms, and our work provides theoretical calculation supports for the applications of triphosphide in spintronics.