Abstract
Two-dimensional transition-metal dichalcogenides have attracted great attention recently. Motivated by a recent study of crystalline bulk VTe2, we theoretically investigated the spin-charge-lattice interplay in monolayer VTe2. To understand the controversial experimental reports on several different charge density wave ground states, we paid special attention to the ‘hidden’ role of antiferromagnetism as its direct experimental detection may be challenging. Our first-principles calculations show that the 4 × 1 charge density wave and the corresponding lattice deformation are accompanied by the ‘double-stripe’ antiferromagnetic spin order in its ground state. This phase has not only the lowest total energy but also dynamic phonon stability, which supports a group of previous experiments. Interestingly enough, this ground state is stabilized only by assuming the underlying spin order. 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 a phase transition first to a different charge density wave phase and then eventually to a ferromagnetically ordered one.
Original language | English |
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Pages (from-to) | 10009-10015 |
Number of pages | 7 |
Journal | Nanoscale |
Volume | 14 |
Issue number | 28 |
DOIs | |
State | Published - Jun 22 2022 |
Externally published | Yes |
Funding
This work was supported by the National Research Foundation of Korean (NRF) grant funded by the Korean government (MSIT) (No. 2021R1A2C1009303 and No. NRF2018M3D1A1058754). This research was supported by the KAIST Grand Challenge 30 Project (KC30) in 2021 funded by the Ministry of Science and ICT of Korea and KAIST (N11210105).