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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 $α$-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.

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [3];  [1]; ORCiD logo [3]
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  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Louisiana State Univ., Baton Rouge, LA (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
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
Subject:
36 MATERIALS SCIENCE

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. https://doi.org/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. https://doi.org/10.1103/PhysRevB.100.075110. https://www.osti.gov/servlets/purl/1566977.
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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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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.100.075110
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Cited by: 4 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) Flow diagram of methods used: Density Functional Theory (DFT), constrained Random Phase Approximation (cRPA), Wannier functions and strong coupling perturbation theory. (b) Screening processes excluded/included in the cRPA denoted by Pt/Pr, with t labeling the bands in the target space (i.e. the Ru-t2g bands) and r labelingmore » the rest of the bands (adapted from Ref. [35]).« less
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    Works referencing / citing this record:

    Dynamical and thermal magnetic properties of the Kitaev spin liquid candidate α-RuCl3
    journal, January 2020

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      Figures / Tables found in this record:

      FIG. 1 (p. 2)figure
      FIG. 2 (p. 3)figure
      FIG. 3 (p. 5)figure
      TABLE I (p. 5)table
      TABLE II (p. 5)table
      FIG. 4 (p. 6)figure
      TABLE III (p. 6)table
      TABLE IV (p. 6)table
      TABLE V (p. 6)table
      TABLE VI (p. 8)table
      TABLE VII (p. 9)table
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