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Open AccessArticle

Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations

1
Catalan Institute of Nanoscience and Nanotechnology - ICN2, CSIC and BIST, Campus UAB, 08193 Bellaterra, Spain
2
Universitat Autonoma de Barcelona, 08193 Bellaterra (Cerdanyola del Valles), Spain
*
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(12), 1764; https://doi.org/10.3390/nano9121764
Received: 25 November 2019 / Revised: 5 December 2019 / Accepted: 6 December 2019 / Published: 11 December 2019
(This article belongs to the Section Nanocomposite Thin Films and 2D Materials)
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 C o F e ) 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 z 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 z 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. View Full-Text
Keywords: magnetic materials; magnetic anisotropy; exchange interactions; density functional theory; 2d materials; electronic structure magnetic materials; magnetic anisotropy; exchange interactions; density functional theory; 2d materials; electronic structure
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Cuadrado, R.; Pruneda, M. Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations. Nanomaterials 2019, 9, 1764.

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