Exploring Kitaev Physics in Honeycomb Magnets A 3Ni2 XO6 (A = Li, Na; X = Bi, Sb): Insights from First-Principles Calculations
Year: 2025
Type: article
Abstract: Magnets exhibiting the Kitaev interaction, a bond-dependent magnetic interaction in honeycomb lattices, are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states. However, realizing such magnets remains a significant challenge. Recently, some studies have suggested honeycomb magnets A 3Ni2 XO6 (A = Li, Na; X = Bi, Sb) with a high spin S = 1 could serve as potential candidates for realizing strong Kitaev interactions. In this work, we systematically investigate their magnetic properties, with a particular emphasis on their Kitaev interactions, using first-principles calculations and Monte Carlo simulations. Our results indicate that all A 3Ni2 XO6 compounds are zigzag antiferromagnets, and their magnetic moments almost tend to be out of plane. We find that their dominant magnetic interactions are the nearest-neighbor ferromagnetic and third-nearest-neighbor antiferromagnetic Heisenberg interactions, while their Kitaev interactions are extremely weak. By analyzing their electronic structures and the mechanism of generating their magnetic interactions, we reveal that either artificially tuning spin–orbit coupling or applying strain cannot produce sufficient spin–orbit entangled states to realize the intriguing Kitaev interactions. Our work advances the understanding of the magnetism in A 3Ni2 XO6 compounds and provides insights for further exploration of Kitaev physics in honeycomb magnets.
Source: Chinese Physics Letters
Institution: Sun Yat-sen University
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $2,500
OpenAlex ID: W4414028879