Realistic Spin Model for Multiferroic NiI${}_2$

Abstract

A realistic first-principle-based spin Hamiltonian is constructed for the type-II multiferroic NiI${}_2$, using a symmetry-adapted cluster expansion method. Besides single ion anisotropy and isotropic Heisenberg terms, this model further includes the Kitaev interaction and a biquadratic term, and can well reproduce striking features of the experimental helical ground state, that are, {\it e.g.}, a proper screw state, canting of rotation plane, propagation direction and period. Using this model to build a phase diagram, it is demonstrated that, (i) the in-plane propagation direction of $⟨1\bar{1}0⟩$ is determined by the Kitaev interaction, instead of the long-believed exchange frustrations; and (ii) the canting of rotation plane is also dominantly determined by Kitaev interaction, rather than interlayer couplings. Furthermore, additional Monte Carlo simulations reveal three equivalent domains and different topological defects. Since the ferroelectricity is induced by spins in type-II multiferroics, our work also implies that Kitaev interaction is closely related to the multiferroicity of NiI${}_2$.

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• Bulk Photovoltaic Effects in Helimagnets
• Beyond the random phase approximation for calculating Curie temperatures in ferromagnets: application to Fe, Ni, Co and monolayer CrI3
• Microscopic evidence of spin-driven multiferroicity and topological spin textures in monolayer NiI2
• Multicomponent magneto-orbital order and magneto-orbitons in monolayer VCl3
• Landau theory description of autferroicity
• Field-induced magnetic phases in the Kitaev candidate Na${}_3$Co${}_2$SbO${}_6$
• AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
• Negligible Kitaev interaction in the van der Waals antiferromagnet NiBr${}_2$ revealed by neutron spectroscopy
• Dimensional crossover and local strain induced deflection of the spin spiral state in multiferroic NiI2
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• Band topology and dynamic multiferroicity induced from dynamical Dzyaloshinskii-Moriya interactions in centrosymmetric lattices
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