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The electronic structure and spin polarization properties of monolayer GaP3 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 GaP3 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 GaP3 by doping TM atoms, and our work provides theoretical calculation supports for the applications of triphosphide in spintronics.

The design of rare earth (RE) bearing steels requires a thorough understanding of the formation tendency of RE involved phases in steels, while searching for binary and ternary compounds with a wide variety of composition and permutation need a remarkable amount of experimentation which is nearly infeasible. In the present work, we perform a thorough search for the RE-contained compounds in steels by a data-driven high-throughput computational approach. The search results indicate that RE may react with O and N to form a large amounts of oxide and nitride inclusions, while only Y participate in the formation of sulfide inclusion Y2MnS4 and Y2CaS4. For the case of ternary compounds in Fe-based solid solution, it is found that RE prefers to form ternary phases with the non-metallic elements, i.e., B, C, O, P and Si, and only Y is found to combine with metal Cr to form YCr4Fe8. Finally, our screen suggests that RE can participate in the formation of the nano-scale precipitates of κ-carbides, L12 precipitates and B2 precipitates, but MC and M2C carbides.