Ab initio quantum chemical study of magnetic interactions in the honeycomb Kitaev-Heisenberg systems Cu<sub>2</sub>IrO<sub>3</sub> and H<sub>3</sub>LiIr<sub>2</sub>O<sub>6</sub>

ORAL

Abstract

The magnetic interactions in honeycomb iridium oxide compounds are studied using quantum chemical wavefunction-based methods. Mapping the results onto the corresponding effective spin model shows the crucial dependence of the anisotropic magnetic couplings, in particular Kitaev exchange, on the precise position of inter-layer species and on additional geometrical factors such as Ir-O-Ir bond angles and Ir-O bond lengths. While the latter define the actual superexchange path between magnetic centers, the former may come into play through strong out-of-plane polarization of ligand 2p orbitals mediating intersite hopping [1,2].
(1) R. Yadav, R. Ray, M. S. Eldeeb, S. Nishimoto, L. Hozoi, and J. van den Brink, Phys. Rev. Lett. 121, 197203 (2018).
(2) R. Yadav, M. S. Eldeeb, R. Ray, S. Aswartham, M. I.Sturza, S. Nishimoto, J. van den Brink, and L. Hozoi, Chem. Sci. 10, 1866 (2019).

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Presenters

  • Mohamed Eldeeb

    • IFW - Dresden

Authors

  • Mohamed Eldeeb

    • IFW - Dresden

  • Ravi Yadav

    • IFW - Dresden

  • Nikolay Bogdanov

    • Max Planck Institute for Solid State Research

  • Rajyavardhan Ray

    • IFW - Dresden

  • Satoshi Nishimoto

    • Institute for Theoretical Solid State Physics, IFW-Dresden
    • IFW - Dresden
    • IFW Dresden, Germany

  • Jeroen Van den Brink

    • Leibniz Institute for Solid State and Materials Research, IFW Dresden, D-01171 Dresden, Germany
    • Leibniz Institute for Solid State and Materials Research, 01069 Dresden, Germany
    • IFW - Dresden
    • IFW Dresden, Germany
    • IFW Dresden

  • Liviu Hozoi

    • IFW - Dresden