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VI3: a 2D Ising ferromagnet

Two-dimensional (2D) magnetic materials are of great current interest for their promising applications in spintronics. Here we propose the van der Waals (vdW) material VI3 to be a 2D Ising ferromagnet (FM), using density functional calculations, crystal field level diagrams, superexchange model analyses, and Monte Carlo simulations. The $a_{1g}$$^1$$e'_{-}$$^1$ ground state in the trigonal crystal field gives rise to the 2D Ising FM due to a significant single ion anisotropy (SIA) and enhanced FM superexchange both associated with the $S_z$=1 and $L_z$=--1 state of V3+ ions. We find that a tensile strain on the VI3 monolayer further stabilizes the $a_{1g}$$^1$$e'_{-}$$^1$ ground state, and its Curie temperature ($T_{\rm C}$) would increase from 70 K to 90-110 K under a 2.5-5\% tensile strain. Moreover, we suggest a group of spin-orbital states with a strong SIA which may help to search more 2D Ising magnets.