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Two-Dimensional Lattices of VN: Emergence of Ferromagnetism and Half-Metallicity on Nanoscale

  • Artem V. Kuklin*
    Artem V. Kuklin
    Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia
    Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu 41566, Republic of Korea
    *E-mail: [email protected]
  • Svetlana A. Shostak
    Svetlana A. Shostak
    Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu 41566, Republic of Korea
  • , and 
  • Alexander A. Kuzubov
    Alexander A. Kuzubov
    Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia
    Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu 41566, Republic of Korea
Cite this: J. Phys. Chem. Lett. 2018, 9, 6, 1422–1428
Publication Date (Web):March 5, 2018
https://doi.org/10.1021/acs.jpclett.7b03276
Copyright © 2018 American Chemical Society
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Abstract

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Two-dimensional (2D) ferromagnets with high spin-polarization ratio and high Curie temperature are crucial for developing next-generation spintronic nanodevices. Using first-principles calculations, we predict two polymorphic modifications (t-VN and h-VN) of 2D VN lattices that have robust intrinsic ferromagnetic properties and high Curie temperatures. Whereas t-VN has 99.9% of spin polarization at the Fermi level, h-VN possesses a half-metallic type of conductivity and keeps it after contact with semiconducting MoS2, which can be used as the substrate for h-VN synthesis and valley polarized contacts. Magnetocrystalline anisotropy energy of 2D VN polymorphs is found to be at least an order larger than those of Fe and Ni bulks. The phonon spectra and ab initio molecular dynamic simulation prove that 2D VN lattices have a high thermodynamic stability. These advantages demonstrate that the VN monolayers should be promising candidates for low-dimensional spintronic devices.

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The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.7b03276.

  • Details of computational methods, VN unit cell calculation, COHP plots, PBE band structure, GW0 calculation of h-VN DOS, orbital-projected atomic densities of states, and some results of h-VN/MoS2 simulation. (PDF)

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