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With the rise of two-dimensional (2D) materials, unique properties that arecompletely distinct from bulk counterparts continue to emerge atlow-dimensional scales, presenting numerous opportunities and challenges. Italso provides a new perspective for the study of transition metal system. Here,based on density functional theory (DFT), the physical properties of 2Dmonolayer LiV2S4 have been studied. Remarkable changes have been observed,i.e., vanadium dimerization, ferromagnetism, charge distribution andmetal-insulator transition (MIT). It is argued that the electronic instabilityleads to the V dimerization which further lifts the degeneracy of chargedistribution and stabilizes the charge and spin ordering state.

Structural dimerization and charge-orbital ordering in a ferromagnetic semiconductor LiV2S4 monolayer