Deriving models for the Kitaev spin-liquid candidate material 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:
-
- 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:
- 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.
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
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.
@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}
}
Web of Science
Figures / Tables:

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Works referencing / citing this record:
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