Kitaev exchange, a new paradigm in quantum magnetism research, occurs for 90∘ metal-ligand-metal links, t2g5 transition ions, and sizable spin-orbit coupling. It is being studied in honeycomb compounds but also on triangular lattices. While for the former it is known by now that the Kitaev intersite couplings are ferromagnetic, for the latter the situation is unclear. Here we pin down the exchange mechanisms and determine the effective coupling constants in the t2g5 triangular-lattice material NaRuO2, recently found to host a quantum spin liquid ground state. We show that, compared to honeycomb compounds, the characteristic triangular-lattice cation surroundings dramatically affect exchange paths and effective coupling parameters, changing the Kitaev interactions to antiferromagnetic. The quantum chemical analysis and subsequent effective spin model computations provide perspective onto the nature of the experimentally observed quantum spin liquid -- it seemingly implies finite longer-range exchange, and the atypical proximity to ferromagnetic order is related to sizable ferromagnetic Heisenberg nearest-neighbor couplings.
@article{arxiv.2212.09365,
title = {NaRuO$_2$: Kitaev-Heisenberg exchange in triangular-lattice setting},
author = {Pritam Bhattacharyya and Nikolay A. Bogdanov and Satoshi Nishimoto and Stephen D. Wilson and Liviu Hozoi},
journal= {arXiv preprint arXiv:2212.09365},
year = {2023}
}