Guidelines for selecting interlayer spacers in synthetic 2D-based antiferromagnets from first-principles simulations
Cuadrado, Ramón (Institut Català de Nanociència i Nanotecnologia)
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)

Data:	2019
Resum:	Following the recent synthesis of graphene-based antiferromagnetic ultrathin heterostructures made of Co and Fe, we analyse the effect of the spacer between both ferromagnetic materials. Using density functional calculations, we carried out an exhaustive study of the geometric, electronic and magnetic properties for intercalated single Co MLs on top of Ir(111) coupled to monolayered Fe through n graphene layers (n = 1, 2, 3) or monolayered h-BN. Different local atomic arrangements have been considered to model the Moiré patterns expected in these heterostructures. The magnetic exchange interactions between both ferromagnets (J) are computed from explicit calculations of parallel and anti-parallel Fe/Co inter-layer alignments, and discussed in the context of recent experiments. Our analysis confirms that the robust antiferromagnetic superexchange-coupling between Fe and Co layers is mediated by the graphene spacer through the hybridization of C's p orbitals with Fe and Co's 3d states. The hybridization is substantially suppressed for multilayered graphene spacers, for which the magnetic coupling between ferromagnets is critically reduced, suggesting the need for ultrathin (monolayer) spacers in the design of synthetic graphene-based antiferromagnets. In the case of h-BN, p orbitals also mediate d(Fe/Co) coupling. However, there is a larger contribution of local ferromagnetic interactions. Magnetic anisotropy energies were also calculated using a fully relativistic description, and show out-of-plane easy axis for all the configurations, with remarkable net values in the range from 1 to 4 meV.
Ajuts:	Ministerio de Economía y Competitividad SEV-2017-0706 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506 European Commission 665919 Ministerio de Ciencia e Innovación PGC2018-096955-B-C43 Ministerio de Economía y Competitividad FIS2015-64886-C5-3-P European Commission 824143
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Matèria:	Magnetic materials ; Magnetic anisotropy ; Exchange interactions ; Density functional theory ; 2d materials ; Electronic structure
Publicat a:	Nanomaterials, Vol. 9, Issue 12 (December 2019) , art. 1764, ISSN 2079-4991

DOI: 10.3390/nano9121764
PMID: 31835819

15 p, 589.2 KB

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