Dresden 2020 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 39: Correlation Theory II

MA 39.3: Vortrag

Mittwoch, 18. März 2020, 15:30–15:45, HSZ 403

Magnetic interactions in the honeycomb Kitaev-Heisenberg systems H3LiIr2O6 and Cu2IrO3 by ab initio quantum chemical methods — •Mohamed Eldeeb1, Ravi Yadav1, Satoshi Nishimoto1,2, Jeroen van den Brink1, 2, and Liviu Hozoi11Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Helmholtzstr. 20, 01069, Dresden, Germany — 2Department of Physics, Technical University Dresden, Helmholtzstraße 10, D-01069 Dresden, Germany

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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