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Two-dimensional transition-metal dichalcogenides have attracted lots of attention. Motivated by a recent study of crystalline bulk VTe₂ [1], we theoretically investigated the spin-charge-lattice interplay in monolayer VTe₂. To understand the controversial experimental reports on several different charge density wave (CDW) ground state, we paid a special attention to the ‘hidden’ role of antiferromagnetism as its direct experimental detection may be challenging. Our first-principles calculations show that the 4x1 charge density wave and the corresponding lattice deformation are accompanied by the ‘double-stripe’ AFM spin order in its ground state. This phase has not only the lowest total energy but also the dynamical phonon stability, which supports a group of previous experiments. Interestingly enough, this ground state is stabilized only by assuming the underlying spin order. Other previously reported phases were found to have either significantly larger total energy or unstable phonon profile. By noticing this intriguing and previously unknown interplay between magnetism and other degrees of freedom, we further suggest a possible strain engineering. By applying tensile strain, monolayer VTe₂ exhibits phase transition first to a different charge density wave phase and then eventually to a ferromagnetically ordered one.

[1] Won, Kiem et al. Adv. Mater. 32 (11), 1906578 (2020).