Guidelines for selecting interlayer spacers in synthetic 2D-based antiferromagnets from first-principles simulations
| Autor: | Ramón Cuadrado, Miguel Pruneda |
|---|---|
| Přispěvatelé: | Agencia Estatal de Investigación (España), European Commission, Ministerio de Ciencia, Innovación y Universidades (España), Ministerio de Economía y Competitividad (España), Generalitat de Catalunya |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Electronic structure
Materials science General Chemical Engineering 02 engineering and technology 01 natural sciences Article law.invention Condensed Matter::Materials Science law 0103 physical sciences Monolayer Antiferromagnetism General Materials Science 010306 general physics Magnetic materials Magnetic anisotropy density functional theory magnetic anisotropy Condensed matter physics Graphene 2d materials electronic structure 021001 nanoscience & nanotechnology Inductive coupling 3. Good health exchange interactions Ferromagnetism Exchange interactions Density functional theory magnetic materials 0210 nano-technology |
| Zdroj: | Dipòsit Digital de Documents de la UAB Universitat Autònoma de Barcelona Digital.CSIC. Repositorio Institucional del CSIC instname Recercat. Dipósit de la Recerca de Catalunya Recercat: Dipósit de la Recerca de Catalunya Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) Nanomaterials Volume 9 Issue 12 |
| Popis: | Following the recent synthesis of graphene&ndash 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&ndash layer alignments, and discussed in the context of recent experiments. Our analysis confirms that the robust antiferromagnetic superexchange&ndash coupling between Fe and Co layers is mediated by the graphene spacer through the hybridization of C&rsquo s p z orbitals with Fe and Co&rsquo 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&ndash 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&ndash of&ndash plane easy axis for all the configurations, with remarkable net values in the range from 1 to 4 meV. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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