Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 26, Pages 13383-13389Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01512f
Keywords
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Funding
- National Basic Research Program of China (973 program) [2013CB632401]
- National Natural Science foundation of China [21333006, 11174180]
- Fund for Doctoral Program of National Education [20120131110066]
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p-Electron-based monolayer materials have dominated the research of Dirac fermions since the first exfoliation of graphene. In the present work, the electronic and magnetic properties of d-electron-based Dirac systems are studied by combining first-principles with mean field theory and Monte Carlo approaches. From first-principles calculations, we demonstrate that transition-metal (TM) monolayers (TM = Ti, Zr, Hf, V, Nb, or Ta), d-electron-based materials, could also hold Dirac cones and not only p-electron-based materials as known before. This may shed light on the breakthrough of new nanomaterials with d-type Dirac points. Moreover, the carrier mobility near the Dirac points of these materials can be tuned regularly by isotropic strains from -5% to 5%, without breaking the Dirac cones. However, the Dirac points would disappear under anisotropic strains, indicating that a rigorous honeycomb lattice may be the main precondition for Dirac points in TM-monolayers. Furthermore, some TM-monolayers (TM = Ti, Zr, or Hf) exhibit ferromagnetic couplings simultaneously. In addition, by mean field theory and Monte Carlo methods, it is found that Curie temperatures of TM-monolayers can be higher than 580 K even to 1180 K. Our findings significantly expand the Dirac systems.
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