Simulating Magnetic Form Factors of Kitaev Materials

In quantum materials where correlations, spin-orbit coupling, and crystal field effects compete, the local magnetic degrees of freedom are represented by effective moments. The magnetization densities of these effective moments are highly unusual, which has important implications for their study via momentum resolved probes like X-ray and neutron scattering. In previous studies [1-3], first-principles Wannier functions have been used to treat anion-cation hybridization in magnetic form factor simulations of pure spin-states. Here, we generalize this approach to incorporate the effects of orbital magnetization. Specifically, we apply this new method to the Kitaev quantum spin-liquid candidate material α-RuCl₃ and compare the results against neutron scattering data.

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