A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain
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- A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain
- Min Kan; Wang B.; Young Hee Lee; Qiang Sun
- NANO RESEARCH, v.8, no.4, pp.1348 - 1356
- TSINGHUA UNIV PRESS
- We report a density functional theory study of a phase transition of a VS2
monolayer that can be tuned by the in-plane biaxial strain. This results in both a
metal–insulator transition and a low spin–high spin magnetic transition. At low
temperature, the semiconducting H-phase is stable and large strain (>3%) is
required to provoke the transition. On the other hand, at room temperature
(300 K), only a small tensile strain of 2% is needed to induce the phase transition
from the semiconducting H-phase to the metallic T-phase together with the
magnetic transition from high spin to low spin. The phase diagram dependence
on both strain and temperature is also discussed in order to provide a better
understanding of the phase stability of VS2 monolayers.
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