Berlin 2015 – scientific programme
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MA: Fachverband Magnetismus
MA 10: Magnetic Heuslers, Half-metals, Semiconductors and Oxides
MA 10.3: Talk
Monday, March 16, 2015, 15:30–15:45, H 1012
Kitaev interactions in 4d5 honeycomb systems: Li2RhO3 vs RuCl3 — •Ravi Yadav, Vamshi Mohan Katukuri, Satoshi Nishimoto, Liviu Hozoi, and Jeroen Van Den Brink — Institute forTheoretical Solid State Physics, IFW Dresden, 01069 Dresden, Germany
While electronic-structure calculations within either the wavefunction-based [1,2] or density functional theory [3] framework agree on
the magnitude and the signs of the Kitaev couplings in 5d5 honeycomb iridates, much less is known on these effective exchange constants
in the 4d5 analogues. We here discuss the outcome of many-body, wavefunction-based quantum chemistry computations for these interaction
parameters in Li2RhO3 and RuCl3. The ab initio values for the nearest-neighbor couplings, both isotropic and anisotropic, are
further fed to an extended spin Hamiltonian that includes additionally 2nd- plus 3rd-neighbor Heisenberg terms and on the basis
of exact-diagonalization calculations predictions are made for the nature of the magnetic ground states in these compounds.
[1] Vamshi M. Katukuri et al, New J. Phys. 16 (2014) 013056.
[2] Satoshi Nishimoto et al, arXiv:1403.6698.
[3] Youhei Yamaji et al, Phys. Rev. Lett. 113, 107201.