The electronic and magnetic properties of the newly synthesized single-layer (1 L) transition-metal dichalcogenide (TMD) PtSe2 are studied by first-principles calculations. We find the strain or selenium vacancy (VSe) alone cannot induce the magnetism. However, an interplay between strain and VSe leads to the magnetism due to the breaking of Pt-Pt metallic bonds. Different from the case of 1 L-MoS2 with VS, the defective 1 L-PtSe2 has the spatially extended spin density, which is responsible for the obtained long range ferromagnetic coupling. Moreover, the 1 L-PtSe2 with VSe undergoes a spin reorientation transition from out-of-plane to in-plane magnetization, accompanying a maximum magnetocrystalline anisotropy energy of ∼9–10.6 meV/VSe. These results indicate the strain not only can effectively tune the magnetism but also can manipulate the magnetization direction of 1 L-TMDs.
References
Note that in Ref. 38 Komsa et al. did not consider the spin-polarization to calculate the total energy of isolated chalcogen atoms for their purpose of research (private communication). In order to avoid misunderstanding and to compare directly, we use the energy of spin-polarized Se atom and provide the converted E (V ) basing on the original data of Komsa et al.
