Dresden 2020 – scientific programme

The DPG Spring Meeting in Dresden had to be cancelled! Read more ...

Parts | Days | Selection | Search | Updates | Downloads | Help

MA: Fachverband Magnetismus

MA 39: Correlation Theory II

MA 39.3: Talk

Wednesday, March 18, 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 Nishimoto^1,2, Jeroen van den Brink^{1, 2}, and Liviu Hozoi¹ — ¹Institute 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).