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Title: Magnetism in Boron Nitride Monolayer Induced by Cobalt or Nickel Doping

Abstract

We have investigated the electronic structure and magnetic properties of cobalt (Co)- or nickel (Ni)-doped hexagonal boron nitride (h-BN) monolayer using density functional theory calculations. The h-BN monolayer without any doping is a nonmagnetic insulator. Our studies show that isolated Co or Ni atom can both induce the local magnetic state in h-BN monolayer. And the impurity energy levels will be formed in the band gap. Results of our first-principle calculations reveal that isolated Co atom can result in a magnetic moment of 3.57 μ{sub B}, while the Ni atom is 0.87 μ{sub B}. And the magnetic moments mainly come from d orbitals of the doped atoms. The studies of magnetic coupling show that the two Co atoms at different distances in h-BN monolayer do not always couple ferromagnetically. When the distances are 2.504 and 6.625 Å, the spins induced by the two Co atoms will form antiferromagnetic ground states. While the two Ni atoms at different distances in the monolayer always couple ferromagnetically. So our results imply that the Ni-doped h-BN is more suitable for spintronic material than Co doping. These results are useful for spintronic application.

Authors:
;  [1];  [2];  [1];  [3];  [4]
  1. Hebei University of Science and Technology, School of Information Science and Engineering (China)
  2. Hebei University of Science and Technology, School of Science (China)
  3. Hebei Vocational College of Politics and Law, Department of Construction Engineering (China)
  4. Hebei University of Science and Technology, School of Material Science and Engineering (China)
Publication Date:
OSTI Identifier:
22771312
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 5; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 74 ATOMIC AND MOLECULAR PHYSICS; ANTIFERROMAGNETISM; BORON NITRIDES; COBALT; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; GROUND STATES; IMPURITIES; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; NICKEL; SPIN

Citation Formats

Wang, M., E-mail: mwangmail@yeah.net, E-mail: mwang@hebust.edu.cn, Tang, S., Ren, J., Wang, B., Han, Y., and Dai, Y. Magnetism in Boron Nitride Monolayer Induced by Cobalt or Nickel Doping. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4353-5.
Wang, M., E-mail: mwangmail@yeah.net, E-mail: mwang@hebust.edu.cn, Tang, S., Ren, J., Wang, B., Han, Y., & Dai, Y. Magnetism in Boron Nitride Monolayer Induced by Cobalt or Nickel Doping. United States. doi:10.1007/S10948-017-4353-5.
Wang, M., E-mail: mwangmail@yeah.net, E-mail: mwang@hebust.edu.cn, Tang, S., Ren, J., Wang, B., Han, Y., and Dai, Y. Tue . "Magnetism in Boron Nitride Monolayer Induced by Cobalt or Nickel Doping". United States. doi:10.1007/S10948-017-4353-5.
@article{osti_22771312,
title = {Magnetism in Boron Nitride Monolayer Induced by Cobalt or Nickel Doping},
author = {Wang, M., E-mail: mwangmail@yeah.net, E-mail: mwang@hebust.edu.cn and Tang, S. and Ren, J. and Wang, B. and Han, Y. and Dai, Y.},
abstractNote = {We have investigated the electronic structure and magnetic properties of cobalt (Co)- or nickel (Ni)-doped hexagonal boron nitride (h-BN) monolayer using density functional theory calculations. The h-BN monolayer without any doping is a nonmagnetic insulator. Our studies show that isolated Co or Ni atom can both induce the local magnetic state in h-BN monolayer. And the impurity energy levels will be formed in the band gap. Results of our first-principle calculations reveal that isolated Co atom can result in a magnetic moment of 3.57 μ{sub B}, while the Ni atom is 0.87 μ{sub B}. And the magnetic moments mainly come from d orbitals of the doped atoms. The studies of magnetic coupling show that the two Co atoms at different distances in h-BN monolayer do not always couple ferromagnetically. When the distances are 2.504 and 6.625 Å, the spins induced by the two Co atoms will form antiferromagnetic ground states. While the two Ni atoms at different distances in the monolayer always couple ferromagnetically. So our results imply that the Ni-doped h-BN is more suitable for spintronic material than Co doping. These results are useful for spintronic application.},
doi = {10.1007/S10948-017-4353-5},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 5,
volume = 31,
place = {United States},
year = {2018},
month = {5}
}