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 MX3 forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX3 materials have layered structures in their bulk phases, while RuBr3 and RuI3 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 RuX3 can be possible to be synthesised. We also find that monolayers of RuX3 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 RuBr3 and RuI3, respectively. Calculation based on the Monte Carlo simulations reveal interesting magnetic properties of RuBr3, such as large Curie temperature against RuI3, both in bulk and monolayer cases. Moreover, as a result of varying exchange couplings between neighboring magnetic moments, magnetic properties of RuBr3 and RuI3 can undergo drastic changes from bulk to monolayer. We hope our findings can be useful to attempt to fabricate the bulk and monolayer of RuBr3 and RuI3.

Strain effects on electronic and magnetic properties of the monolayer α-RuCl3: A first-principles and Monte Carlo study

“…This situation occurs in monolayer RuX 3 (X ¼ Cl, Br, I) structures. 44 With the increment of the strain rates, the FM configuration has the minimum ground state energy. It means that a quantum phase transition (QPT) occurs in ML-α-RuCl 3 when about 2% biaxial in-plane tensile strain is applied; therefore, we also investigated the structures under 2.5% biaxial strain.…”

Above Room Temperature Ferromagnetism in Gd2B2 Monolayer with High Magnetic Anisotropy

“…26 It is expected that the anisotropy stabilizes the long-range ferromagnetic order in Fe 3 GeTe 2 monolayers. Other members of transition metal halides family, i.e., RuX 3 (X = Cl, Br, and I), 27,28 have been investigated using density functional theory (DFT) and Monte Carlo simulations (MC) yielding relatively low Curie temperatures, ∼14 K for RuCl, 13 K for RuBr, and ∼2 K for RuI. MnSe 2 29 monolayer system has been found also to exhibit ferromagnetic order at room temperature.…”

Thermoelectric Properties of NiCl3 Monolayer: A First-Principles-Based Transport Study

“…Several transition metal halide monolayers have been successfully prepared experimentally and their magnetism have been reported [2][3][4]. Some transition metal halide monolayers have been theoretically predicted to have ferromagnetic or anti-ferromagnetic ground states [5][6][7][8][9][10][11][12][13][14][15][16][17]. Among them, Ni-bases trihalides is theoretically predicted to be Dirac spin-gapless semiconductor with the Curie temperature above room temperatures [10,16,18].…”