Deriving models for the Kitaev spin-liquid candidate material α-RuCl3 from first principles

Casey Eichstaedt, Yi Zhang, Pontus Laurell, Satoshi Okamoto, Adolfo G. Eguiluz, Tom Berlijn

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Abstract

We use the constrained random phase approximation to derive from first principles the Ru-t2g Wannier-function-based model for the Kitaev spin-liquid candidate material α-RuCl3. We find the nonlocal Coulomb repulsion to be sizable compared to the local one. In addition we obtain the contribution to the Hamiltonian from the spin-orbit coupling and find it to also contain non-negligible nonlocal terms. We invoke strong-coupling perturbation theory to investigate the influence of these nonlocal elements of the Coulomb repulsion and the spin-orbit coupling on the magnetic interactions. We find that the nonlocal Coulomb repulsions cause a strong enhancement of the magnetic interactions, which deviate from experimental fits reported in the literature. Our results contribute to the understanding and design of quantum spin-liquid materials via first-principles calculations.

Original languageEnglish
Article number075110
JournalPhysical Review B
Volume100
Issue number7
DOIs
StatePublished - Aug 6 2019

Funding

We thank A. Banerjee, S. E. Nagler, G. J. Halász, D. A. Tennant, A. M. Samarakoon, R. Valentí, S. M. Winter, and D. Mandrus for valuable suggestions and discussions. P.L., S.O., and T.B. acknowledge support from the Scientific Discovery through Advanced Computing (SciDAC) program funded by the US Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences, Division of Materials Sciences and Engineering. A portion of the work was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. DD-OLCF (ORNL) Award “MAT160” of Titan supercomputer time is acknowledged with thanks (A.G.E.). This manuscript has been authored by UT-Battelle, LLC, under Contract DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes.

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