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Manipulation of Electronic and Magnetic Properties of 3d Transition Metal (Cr, Mn, Fe) Hexamers on Graphene with Vacancy Defects: Insights from First-Principles Theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Calif Riverside, Dept Elect & Comp Engn, Riverside, CA 92521 USA.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-3687-4223
2020 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 124, no 7, p. 4270-4278Article in journal (Refereed) Published
Abstract [en]

One of the possible ways to introduce magnetism in graphene is to trap highly mobile transition metal atoms at defect sites in graphene. In this paper, based on Born-Oppenheimer molecular dynamics simulations, we investigated the self-assembly of transition metal hexamers X-6 (X = Cr, Mn, and Fe) on graphene with mono/divacancy defects and studied the fundamental electronic and magnetic properties of the resulting X-6 clusters on graphene. Interestingly, the ground state Cr-6 and Fe-6 hexamers on divacancy defects in graphene show quite small energy differences between in-plane and out-of-plane magnetism. By applying external electric fields, the easy axis of magnetization can be switched between in-plane and out-of-plane, which demonstrates potential applications in electric field-assisted magnetic recording and quantum computing.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2020. Vol. 124, no 7, p. 4270-4278
National Category
Condensed Matter Physics Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-407517DOI: 10.1021/acs.jpcc.9b07804ISI: 000515216500038OAI: oai:DiVA.org:uu-407517DiVA, id: diva2:1416857
Funder
Swedish Research Council, 2016-05366Swedish Research Council, 2017-05447Available from: 2020-03-25 Created: 2020-03-25 Last updated: 2020-03-25Bibliographically approved

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Chen, XinSanyal, Biplab

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