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Ruderman–Kittel–Kasuya–Yosida Mechanism for Magnetic Ordering of Sparse Fe Adatoms on Graphene

Zhu, Y. and Pan, Y. F. and Yang, Z. Q. and Wei, X. Y. and Hu, J. and Feng, Y. P. and Zhang, H. and Wu, R. Q. (2019):
Ruderman–Kittel–Kasuya–Yosida Mechanism for Magnetic Ordering of Sparse Fe Adatoms on Graphene.
123, In: The Journal of Physical Chemistry C, (7), American Chemical Society, pp. 4441-4445, ISSN 1932-7447, DOI: 10.1021/acs.jpcc.8b11803,
[Online-Edition: https://doi.org/10.1021/acs.jpcc.8b11803],
[Article]

Abstract

First-principles calculations are carried out to elucidate the mechanism of the exchange interaction among magnetic adatoms on graphene, using Fe–graphene as an example. By fitting the calculated spin wave spectra of different sparse adsorption configurations to the Heisenberg Hamiltonian, the exchange parameters between different neighbors (Ji) were found to follow a single Ruderman–Kittel–Kasuya–Yosida (RKKY)-type function, indicating that the RKKY mechanism plays the dominant role in governing the magnetic order in these systems. Furthermore, calculated formation energies suggest that the 3 × 3 structure can be a metastable state for the growth of Fe on graphene, which otherwise may easily form clusters.

Item Type: Article
Erschienen: 2019
Creators: Zhu, Y. and Pan, Y. F. and Yang, Z. Q. and Wei, X. Y. and Hu, J. and Feng, Y. P. and Zhang, H. and Wu, R. Q.
Title: Ruderman–Kittel–Kasuya–Yosida Mechanism for Magnetic Ordering of Sparse Fe Adatoms on Graphene
Language: English
Abstract:

First-principles calculations are carried out to elucidate the mechanism of the exchange interaction among magnetic adatoms on graphene, using Fe–graphene as an example. By fitting the calculated spin wave spectra of different sparse adsorption configurations to the Heisenberg Hamiltonian, the exchange parameters between different neighbors (Ji) were found to follow a single Ruderman–Kittel–Kasuya–Yosida (RKKY)-type function, indicating that the RKKY mechanism plays the dominant role in governing the magnetic order in these systems. Furthermore, calculated formation energies suggest that the 3 × 3 structure can be a metastable state for the growth of Fe on graphene, which otherwise may easily form clusters.

Journal or Publication Title: The Journal of Physical Chemistry C
Volume: 123
Number: 7
Publisher: American Chemical Society
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
Date Deposited: 28 Feb 2019 07:48
DOI: 10.1021/acs.jpcc.8b11803
Official URL: https://doi.org/10.1021/acs.jpcc.8b11803
Funders: Work at NUAA and Fudan was supported by the NationalNatural Science Foundation of China (NSFC) (grant nos.:11204131, 11574051, 11474056)., Work at UCI was supportedby DOE-BES (grant no. DE-FG02-05ER46237)., Computersimulations were performed at the U.S. Department of EnergySupercomputer Facility (NERSC) and Fudan University High-End Computing Centre.
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