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Sci Rep. 2016 Nov 30;6:37925. doi: 10.1038/srep37925.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3.

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Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstrasse 20, 01069 Dresden, Germany.
Department of Physics, Technical University Dresden, Helmholtzstrasse 10, 01069 Dresden, Germany.
Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.


Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general.

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