The competition between kinematic, relativistic and Coulombic interactions in iridium-based oxides has spurred intense experimental and theoretical investigations regarding the electronic structure and magnetism. We argue here that the Iridium-Ruthenium triple perovskites, Ba₃MRuIrO₉ (M = Li, Mg and In), are of particular interest in this regard. We show here, using ab-initio theory, that the nominal charge states of Ir can be tuned from +6 to +4 by choosing non-magnetic 'M' ions as Li (+1), Mg (+2) and In (+3). This variation modulates the influence of the spin-orbit coupling (SOC) which is found here to be negligible in Ba₃LiRuIrO₉, moderate in Ba₃MgRuIrO₉ and determining in Ba₃InRuIrO₉. Our analysis classifies Ba₃LiRuIrO₉ as a band-insulator, Ba₃MgRuIrO₉ as a SOC and correlation driven insulator and Ba₃InRuIrO₉ as J ₄₅₅ = 1/2 Mott-Hubbard insulator. As reported here, correlated electronic structure theory results in sizeable magnetic moments of both Ru and Ir atoms in these systems and atomistic spin-dynamics simulations capture the experimental N\'eel temperature for Ba₃LiRuIrO₉ and Ba₃MgRuIrO₉ and provide evidence for a phase transition for Ba₃InRuIrO₉ when T 0 K, to a multi-valley magnetic state with strong magnetic frustration. The theory identifies the presence of Kitaev interaction among the iridium atoms in Ba₃InRuIrO₉. The realization of such strong anisotropic interactions helps to stabilize a particularly complex energy landscape of Ba₃InRuIrO₉, that opens up for exotic magnetic quantum phases.
Kargeti et al. (Sat,) studied this question.
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