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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
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- Chen, Xin (author)
- Uppsala universitet,Materialteori
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- Liu, Yuhang (author)
- Uppsala universitet,Materialteori,Univ Calif Riverside, Dept Elect & Comp Engn, Riverside, CA 92521 USA
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- Sanyal, Biplab (author)
- Uppsala universitet,Materialteori
- (creator_code:org_t)
- 2019-12-04
- 2020
- English.
- In: The Journal of Physical Chemistry C. - : AMER CHEMICAL SOC. - 1932-7447 .- 1932-7455. ; 124:7, s. 4270-4278
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
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