$\text{Ab Initio}$ Mismatched Interface Theory of Graphene on $\alpha$-RuCl${}_3$: Doping and Magnetism

Abstract

Recent developments in twisted and lattice-mismatched bilayers have revealed a rich phase space of van der Waals systems and generated excitement. Among these systems are heterobilayers which can offer new opportunities to control van der Waals systems with strong in plane correlations such as spin-orbit-assisted Mott insulator $\alpha$-RuCl${}_3$. Nevertheless, a theoretical $\text{ab initio}$ framework for mismatched heterobilayers without even approximate periodicity is sorely lacking. We propose a general strategy for calculating electronic properties of such systems, mismatched interface theory (MINT), and apply it to the graphene/$\alpha$-RuCl${}_3$ (GR/$\alpha$-RuCl${}_3$) heterostructure. Using MINT, we predict uniform doping of 4.77$\%$ from graphene to $\alpha$-RuCl${}_3$ and magnetic interactions in $\alpha$-RuCl${}_3$ to shift the system toward the Kitaev point. Hence we demonstrate that MINT can guide targeted materialization of desired model systems and discuss recent experiments on GR/$\alpha$-RuCl${}_3$ heterostructures.

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Cited by in corpus (24)

• Materials design of Kitaev spin liquids beyond the Jackeli-Khaliullin mechanism
• Graphene/$\alpha$-RuCl${}_3$: An Emergent 2D Plasmonic Interface
• Spin-split band hybridization in graphene proximitized with $\alpha$-RuCl${}_3$ nanosheets
• Modulation Doping via a 2d Atomic Crystalline Acceptor
• XY magnetism, Kitaev exchange, and long-range frustration in the $J_{\mathrm{eff}}=1/2$ honeycomb cobaltates
• Magnetoelastic coupling and effects of uniaxial strain in $\alpha$-RuCl${}_3$ from first principles
• A Two-Dimensional Metal-Organic Framework on Superconducting NbSe${}_2$
• Nanometer-scale lateral p-n junctions in graphene/$\alpha$-RuCl${}_3$ heterostructures
• Majorana-mediated spin transport without spin polarization in Kitaev quantum spin liquids
• Anomalous Quantum Oscillations in a Heterostructure of Graphene on a Proximate Quantum Spin Liquid
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• Ultra-sharp lateral $p\text{-}n$ junctions in modulation-doped graphene
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• Deep learning analysis of polaritonic waves images
• Direct visualization of the charge transfer in Graphene/$\alpha$-RuCl${}_3$ heterostructure
• Tunneling spectroscopic signatures of charge doping and associated Mott transition in $\alpha$-RuCl${}_3$ in proximity to graphite
• Flat and Correlated Plasmon Bands in Graphene/$\alpha$-RuCl${}_3$ Heterostructures
• Magnetic anisotropy energies and metal-insulator transitions in monolayers of $\alpha$-RuCl${}_3$ and OsCl${}_3$ on graphene
• Magnetic States of Graphene Proximitized Kitaev Materials
• Insulator-to-metal Mott transition facilitated by lattice deformation in monolayer $\alpha$-RuCl${}_3$ on graphite
• Giant anisotropic magnetoresistance in few-layer α-RuCl3 tunnel junctions
• Possible Realization of Kitaev Spin Liquids in van der Waals Heterostructures of $\alpha$-RuCl${}_3$ and Cr$X_3$ ($X$=Cl and I)
• Spin and Valley Polarized Multiple Fermi Surfaces of α-RuCl${}_3$/Bilayer Graphene Heterostructure
• Designer quantum matter in van der Waals heterostructures