Exploring the Electronic and Magnetic Properties of New Metal Halides from Bulk to Two-Dimensional Monolayer: RuX3 (X=Br, I)

Abstract

Theoretical and experimental studies present that metal halogens in MX${}_3$ forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX${}_3$ materials have layered structures in their bulk phases, while RuBr${}_3$ and RuI${}_3$ have one-dimensional chains in plane. In this paper, we show that these metal halogens can also form two-dimensional layered structures in the bulk phase similar to other metal halogens, and cleavage energy values confirm that the monolayers of RuX${}_3$ can be possible to be synthesised. We also find that monolayers of RuX${}_3$ prefer ferromagnetic spin orientation in the plane for Ru atoms. Their ferromagnetic ground state, however, changes to antiferromagnetic zigzag state after U is included. Calculations using PBE+U with SOC predict indirect band gap of 0.70 eV and 0.32 eV for the optimized structure of RuBr${}_3$ and RuI${}_3$, respectively. Calculation based on the Monte Carlo simulations reveal interesting magnetic properties of RuBr${}_3$, such as large Curie temperature against RuI${}_3$, both in bulk and monolayer cases. Moreover, as a result of varying exchange couplings between neighboring magnetic moments, magnetic properties of RuBr${}_3$ and RuI${}_3$ can undergo drastic changes from bulk to monolayer. We hope our findings can be useful to attempt to fabricate the bulk and monolayer of RuBr${}_3$ and RuI${}_3$.

20 pages, 12 figures

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• Strongly electron-correlated semimetal RuI${}_3$ with a layered honeycomb structure
• Tuning the Magnetic and Electronic Properties of Monolayer VI3 by 3d Transition Metal Doping: A First-Principles Study
• Antiferromagnetic and Electric Polarized States in Two-Dimensional Janus Semiconductor Fe2Cl3I3
• The intrinsic ferromagnetism of two-dimensional (2D) MnO${}_2$ revisited: A many-body Quantum Monte Carlo and DFT+U study
• Emergent orbital magnetization in Kitaev quantum magnets
• Contrasting electronic states of RuI3 and RuCl3
• $J=1/2$ Pseudospins and $d$-$p$ Hybridization in the Kitaev Spin Liquid Candidates Ru$X_3$ ($X$ = Cl, Br, I)
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods