Revealing the microscopic origin of the magnetization plateau in Na3Ni2BiO6

Recent experimental studies of the spin-1 honeycomb antiferromagnet Na 3 Ni 2 BiO 6 have revealed a pronounced one-third magnetization plateau under applied magnetic fields, highlighting the presence of strong magnetic frustration and anisotropy in this material. Such behavior has been attributed to substantial bond-dependent Kitaev interactions in combination with single-ion anisotropy, placing Na 3 Ni 2 BiO 6 among honeycomb compounds of interest for unconventional magnetic phases. Motivated by these observations, we present a first-principles-based analysis of the magnetic interactions in Na 3 Ni 2 BiO 6 . By combining density-functional calculations with microscopic modeling, we extract the relevant exchange parameters and construct an effective spin model that qualitatively reproduces both the elastic neutron-scattering spectra and the magnetization curve. The model captures the experimentally observed zero-field zigzag magnetic order, and proposes a double-zigzag state at intermediate magnetic fields, realizing the one-third magnetization plateau in a simpler way than suggested in previous works. Crucially, we show that the one-third magnetization plateau does not require Kitaev interactions; instead, it arises from the interplay of strong out-of-plane single-ion anisotropy and competing ferromagnetic nearest-neighbor ( J 1 ) and antiferromagnetic third-neighbor ( J 3 ) Heisenberg couplings. These results establish a consistent microscopic description of Na 3 Ni 2 BiO 6 and clarify the origin of its field-induced plateau phase from first principles.