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

Eichstaedt, Casey; Zhang, Yi; Laurell, Pontus Bengt Johan; Okamoto, Satoshi; Eguiluz, Adolfo; Berlijn, Tom

doi:10.1103/PhysRevB.100.075110

Title: Deriving models for the Kitaev spin-liquid candidate material $α - {RuCl}_{3}$ from first principles

Journal Article · 06 August 2019 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.100.075110 · OSTI ID:1566977

Eichstaedt, Casey ^[1]; Zhang, Yi ^[2];

^[3];

^[3]; Eguiluz, Adolfo ^[1];

^[3]

Univ. of Tennessee, Knoxville, TN (United States)
Louisiana State Univ., Baton Rouge, LA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We use the constrained random phase approximation to derive from first principles the Ru-$$t_{2_g}$$ 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1566977

Alternate ID(s):: OSTI ID: 1547988

Journal Information:: Physical Review B, Vol. 100, Issue 7; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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