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TT: Fachverband Tiefe Temperaturen

TT 23: Magnetic Heuslers, Half-Metals, Semiconductors, and Oxides (organized by MA)

TT 23.3: Vortrag

Montag, 16. März 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 2^nd- plus 3^rd-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.