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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

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Abstract

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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Authors and Affiliations

  1. Department of Materials Science and Engineering, Peking University, Beijing, 100871, China

    Min Kan & Qiang Sun

  2. Center for Integrated Nanostructure Physics, Institute for Basic Science, Sungkyunkwan University, Suwon, 440-746, Korea

    Min Kan & Young Hee Lee

  3. Department of Physics and Department of Energy Science, Sungkyunkwan University, Suwon, 440-746, Korea

    Min Kan & Young Hee Lee

  4. School of Mathematical Sciences, Peking University, Beijing, 100871, China

    Bo Wang

  5. Center for Applied Physics and Technology, Peking University, Beijing, 100871, China

    Qiang Sun

Authors
  1. Min Kan
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  2. Bo Wang
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Correspondence to Young Hee Lee or Qiang Sun.

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Kan, M., Wang, B., Lee, Y.H. et al. A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain. Nano Res. 8, 1348–1356 (2015). https://doi.org/10.1007/s12274-014-0626-5

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