Strain tunable spin reorientation of an individual Fe atom on 2D blue phosphorous

Herein, using first-principles calculations, we predict spin reorientation from in-plane to out-of-plane magnetization of an individual Fe magnet at the monophosphor vacancy in two-dimensional blue phosphorous (2D blue-P) by a few percent of tensile strain. We further reveal that this magnetization reversal is associated with the spin-state transition of Fe 3d ⁵ state from low-spin (1 [Formula: see text]) to high-spin state (5 [Formula: see text]), which occurs at the same tensile strain imposed into 2D blue-P, from the Ligand field theory analyses in the unpaired electron counts. The underlying mechanism for both the spin-state transition and spin-reorientation phenomena is the strain induced changes in the spin-orbit coupled adatomic [Formula: see text] and [Formula: see text] states through the strong hybridization with the P-3p  orbitals. These findings open interesting prospects for exploiting stain engineering of 2D materials to manipulate magnetism and magnetization orientation of single-molecule magnets adsorbed on it.