Halogen control of magnetic competition in Kitaev candidate RuX3 (X = Cl, Br)
Abstract
The spin-orbital Mott insulators RuX3 (X = Cl, Br) have attracted considerable attention as promising candidate materials for realizing a Kitaev spin liquid. In this study, we construct effective pseudospin models from multiorbital Hubbard models derived from first-principles calculations and investigate the magnetic states of RuCl3 and RuBr3. From the constructed effective models, we find that RuBr3 has more extended Wannier orbitals and stronger interlayer exchange interactions than RuCl3. These interactions enhance three-dimensional correlations, consistent with the stronger antiferromagnetic tendency experimentally inferred for RuBr3. Orbital-dependent Coulomb anisotropy further reduces the energy difference between ferromagnetic and zigzag states. Our results clarify how halogen substitution controls magnetic competition in RuX3 through interlayer exchange interactions and effects of orbital-dependent Coulomb interactions.
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