Structural, magnetic, and electronic diversity of VTe2 monolayer.

Two-dimensional transition metal dichalcogenides (TMDs) exhibit many novel properties due to dimension, lattice distortion, electron-electron interaction etc. Here, we determine that 1T-VTe 2 with space group P 3 ‾ m 1 is an antiferromagnetic metal by first-principles calculations, and three metastable structures are predicted, i.e., the P 21 / m and C 2 / m antiferromagnetic semiconductor phases and P 3 m 1 ferrimagnetic half-metal phase. Besides, the C 2 / m phase can be transfered to the P 3 m 1 phase by electron doping, while hole doping can induce a transition from C 2 / m phase to P 3 ‾ m 1 phase. These transitions could be ascribed to a strong coupling of charge, lattice, and spin degrees of freedom in VTe 2. The diverse electronic and magnetic properties of VTe2 provide a good platform for researchers to understand the interactions between spin, charge and lattice. • 1-VTe 2 is clarified to be antiferromagnetic metal ground state. • Three VTe 2 phases with different magnetic states and electronic structures are predicted. • Carrier doping can induce transitions between different phases. • Strong spin-lattice-charge interaction is found in VTe 2. [ABSTRACT FROM AUTHOR]