Microscopic origin of magnetism in monolayer $3d$ transition metal dihalides

Abstract

Motivated by the recent wealth of exotic magnetic phases emerging in two-dimensional frustrated lattices, we investigate the origin of possible magnetism in the monolayer family of triangular lattice materials $M{X}_2$ ($M$={V, Mn, Ni}, $X$={Cl, Br, I}). We first show that consideration of general properties such as filling and hybridization enables to formulate trends for the most relevant magnetic interaction parameters. In particular, we observe that the effects of spin-orbit coupling (SOC) can be effectively tuned through the ligand elements as the considered 3$d$ transition metal ions do not strongly contribute to the anisotropic component of the inter-site exchange interaction. Consequently, we find that the corresponding SOC matrix-elements differ significantly from the atomic limit. In a next step and by using two complementary approaches based on first principles, we extract realistic effective spin models and find that in the case of heavy ligand elements, SOC effects manifest in anisotropic exchange and single-ion anisotropy only for specific fillings.

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Cited by in corpus (23)

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• Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
• A $j_{\mathrm{eff}}=1/2$ Kitaev material on the triangular lattice: The case of NaRuO${}_2$
• Comparative Raman Scattering Study of Crystal Field Excitations in Co-based Quantum Magnets
• Electric field control of moiré skyrmion phases in twisted multiferroic NiI${}_2$ bilayers
• Covalency, correlations, and inter-layer interactions governing the magnetic and electronic structure of Mn${}_3$Si${}_2$Te${}_6$
• Evidence of Kitaev interaction in the monolayer 1T-CrTe${}_2$
• Intrinsically patterned two-dimensional transition metal halides
• Strain-tunable magnetic and magnonic states in Ni-dihalide monolayers
• Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr${}_2$
• Delving into the anisotropic interlayer exchange in bilayer CrI${}_3$
• Nonlinear optics driven magnetism reorientation in semiconductors
• Multicomponent magneto-orbital order and magneto-orbitons in monolayer VCl3
• Microscopic evidence of spin-driven multiferroicity and topological spin textures in monolayer NiI2
• Microscopic origin of the magnetic interactions and their experimental signatures in altermagnetic La${}_2$O${}_3$Mn${}_2$Se${}_2$
• Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni
• Kitaev interactions in the van der Waals antiferromagnet VBr3
• AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
• Ferromagnetic response of thin NiI${}_2$ flakes up to room temperatures
• Dimensional crossover and local strain induced deflection of the spin spiral state in multiferroic NiI2
• Electrical probe of spin-spiral order in quantum spin Hall/spin-spiral magnet van der Waals heterostructures
• Ligand-SOC enhanced $4f^5$ Kitaev antiferromagnet: Application to ${\mathrm{SmI}}_3$