Possible effective model with strong Kitaev interaction for $\alpha$-${\rm RuCl_3}$.
We calculate dynamical spin structure factors (DSFs) of three ab-initio models and one ab-initio-guided model for a honeycomb-lattice magnet $\alpha$-RuCl$_3$ with an exact numerical diagonalization method. We also calculate temperature dependences of the heat capacity, the nearest-neighbor (NN) spin-spin correlation function, and the static spin structure factor by employing thermal pure quantum states. From the obtained results for the four effective models, we find that, even when the magnetic order appears at a low temperature, the intensity at the $\Gamma$ point in the DSFs grows as the NN spin correlation grows. In addition, we find that the four models fail in explaining the features of both the inelastic-neutron-scattering experiments and the heat capacity measurements. In the four models, when temperature decreases, the heat capacity shows a prominent peak at a high temperature where the nearest-neighbor spin-spin correlation function grows. However, the peak temperatures in the heat capacity are too low in comparison with the observed values in the experiments. Thus, we propose an effective model with the strong ferromagnetic Kitaev coupling. We show that the proposed model quantitatively reproduces the above two experimental features. To discuss the further adequacy of the proposed model, we calculate the field dependence of the polarized terahertz spectra. We find that the proposed model successfully reproduces the experimental results: the spin-gapped excitation surviving up to an onset field where the magnetic order disappears and the almost linear response in the high field region. From the obtained numerical results, we argue that the feature of the low-energy magnetic excitation in $\alpha$-RuCl$_3$ is mainly characterized by the other interactions rather than the most dominant Kitaev interactions such as the off-diagonal interactions on the nearest-neighbor pairs.
Publisher URL: http://arxiv.org/abs/1802.00545
DOI: arXiv:1802.00545v1
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