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

doi:10.1103/PhysRevB.100.075110

This content will become publicly available on August 6, 2020

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

Abstract

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 $α$-RuCl ₃. 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.

Authors:

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)

Publication Date:: 2019-08-06

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1566977

Alternate Identifier(s):: OSTI ID: 1547988

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 100; Journal Issue: 7; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Citation Formats


                    Eichstaedt, Casey, Zhang, Yi, Laurell, Pontus Bengt Johan, Okamoto, Satoshi, Eguiluz, Adolfo, and Berlijn, Tom. Deriving models for the Kitaev spin-liquid candidate material α-RuCl3 from first principles.  United States: N. p., 2019. 
        Web.  doi:10.1103/PhysRevB.100.075110.

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                    Eichstaedt, Casey, Zhang, Yi, Laurell, Pontus Bengt Johan, Okamoto, Satoshi, Eguiluz, Adolfo, & Berlijn, Tom. Deriving models for the Kitaev spin-liquid candidate material α-RuCl3 from first principles.  United States.  doi:10.1103/PhysRevB.100.075110.

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                    Eichstaedt, Casey, Zhang, Yi, Laurell, Pontus Bengt Johan, Okamoto, Satoshi, Eguiluz, Adolfo, and Berlijn, Tom. Tue .  
        "Deriving models for the Kitaev spin-liquid candidate material α-RuCl3 from first principles".  United States.  doi:10.1103/PhysRevB.100.075110.

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@article{osti_1566977,

  title        = {Deriving models for the Kitaev spin-liquid candidate material α-RuCl3 from first principles},

  author       = {Eichstaedt, Casey and Zhang, Yi and Laurell, Pontus Bengt Johan and Okamoto, Satoshi and Eguiluz, Adolfo and Berlijn, Tom},

  abstractNote = {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.},

  doi          = {10.1103/PhysRevB.100.075110},

  journal      = {Physical Review B},

  number       = 7,

  volume       = 100,

  place        = {United States},

  year         = {2019},

  month        = {8}

}

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DOI: 10.1103/PhysRevB.100.075110

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

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This content will become publicly available on August 6, 2020

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

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

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

Generalized Gradient Approximation Made Simple
journal, October 1996