Magnetic anisotropy energies and metal-insulator transitions in monolayers of $\alpha$-RuCl${}_3$ and OsCl${}_3$ on graphene

Abstract

Transition metal thriclorides, with $4d$ or $5d$ electrons, are materials at the forefront of recent studies about the interplay of spin-orbit coupling and strong Coulomb interactions. Within our first-principles calculations (DFT+$U$+SOC) we study the effects of graphene on the electronic and magnetic properties of the monolayers of $\alpha$-RuCl${}_3$ and OsCl${}_3$. Despite the spatially inhomogeneous $n$-type doping induced by graphene, we show that the occupancy of the upper Hubbard bands of MLs of \rucl and OsCl${}_3$ can be tuned through external electric fields, and allows the control of (i) metal-insulator transitions, and (ii) the magnetic easy-axis and anisotropy energies. Our findings point towards the tunning of electronic and magnetic properties of transition metal thriclorides monolayers by using graphene and external electronic fields.

10 pages and 8 figures

References in corpus (14)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• $\alpha$-RuCl3: a Spin-Orbit Assisted Mott Insulator on a Honeycomb Lattice
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• Quantum anomalous Hall effect in ferromagnetic transition metal halides
• Rethinking $\alpha$-RuCl${}_3$
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• Modulation Doping via a 2d Atomic Crystalline Acceptor
• Electronic Structure of the Kitaev Material $\alpha$-${\text{RuCl}}_3$ Probed by Photoemission and Inverse Photoemission Spectroscopies
• Optically Driven Magnetic Phase Transition of Monolayer RuCl3
• Magnetoelastic coupling and effects of uniaxial strain in $\alpha$-RuCl${}_3$ from first principles
• Magnetic and Electronic Switch in Metal Intercalated Two-Dimensional GeP${}_3$

Cited by in corpus (5)

• 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)
• Computational exploration of a viable route to Kitaev-quantum spin liquid phase in OsCl${}_3$