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Glide Mirror Plane Protected Nodal-Loop in an Anisotropic Half-Metallic MnNF Monolayer

  • Yang Hu
    Yang Hu
    Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China
    More by Yang Hu
  • Sheng-Shi Li
    Sheng-Shi Li
    Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China
    More by Sheng-Shi Li
  • Wei-Xiao Ji*
    Wei-Xiao Ji
    Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China
    *E-mail: [email protected]
    More by Wei-Xiao Ji
  • Chang-Wen Zhang
    Chang-Wen Zhang
    Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China
  • Meng Ding
    Meng Ding
    Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China
    More by Meng Ding
  • Pei-Ji Wang
    Pei-Ji Wang
    Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China
    More by Pei-Ji Wang
  • , and 
  • Shi-Shen Yan*
    Shi-Shen Yan
    Spintronics Institute, School of Physics and Technology, University of Jinan, Jinan 250022, China
    *E-mail: [email protected]
    More by Shi-Shen Yan
Cite this: J. Phys. Chem. Lett. 2020, 11, 2, 485–491
Publication Date (Web):December 29, 2019
https://doi.org/10.1021/acs.jpclett.9b03320
Copyright © 2019 American Chemical Society

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    Abstract

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    Two-dimensional (2D) nodal-loop (NL) semimetals have attracted tremendous attention for their abundant physics and potential device applications, whereas the realization of gapless NL semimetals robust against spin–orbit coupling (SOC) remains a big challenge. Recently, breakthroughs have been made with the realization of gapless NL semimetals in 2D half-metallic materials, where NLs were protected by a horizontal mirror plane symmetry. Here we first propose an alternative nonsymmorphic horizontal glide mirror plane symmetry which could protect the NLs in 2D materials. On the basis of comprehensive first-principles calculations and symmetry analysis, we found that the glide mirror symmetry together with intrinsic out-of-plane spin polarization can protect the NL against SOC in a half-metallic semimetal, namely, the MnNF monolayer. Moreover, we predict that the MnNF monolayer has strong anisotropic characteristics, tunable band structure by changing the magnetization direction, and 100% spin-polarized transport properties. Our work not only provides a novel 2D half-metallic semimetal with strong anisotropy but also broadens the scope of 2D nodal-loop materials.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.9b03320.

    • Energy as a function of uniaxial strains; the 14 energetically favorable configurations from CALYPSO; results of MD simulations; schematic diagram on calculation of exfoliation energy; Magnetic structures of FM and AFM configurations; angular dependence of MAE in 3D; real part of Kohn–Sham wave functions; band structure tests on the values of U for PBE+U calculations; band structure with SOC artificially increased by 10 times; band structures of MnNF with different value of electric fields; band structures of MnNF under biaxial strains from 2% to 5%, respectively; band structures from VASP and OpenMX; transmission spectra of MnNF in the NDR area; Fermi velocity and the position of Dirac crossing points; band structures under uniaxial strains (PDF)

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