Deriving models for the Kitaev spinliquid candidate material $\alpha \text{}{\mathrm{RuCl}}_{3}$ from first principles
Abstract
We use the constrained random phase approximation to derive from first principles the Ru$$t_{2_g}$$ Wannierfunctionbased model for the Kitaev spinliquid 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 spinorbit coupling and find it to also contain nonnegligible nonlocal terms. We invoke strongcoupling perturbation theory to investigate the influence of these nonlocal elements of the Coulomb repulsion and the spinorbit 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 spinliquid materials via firstprinciples 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:
 AC0500OR22725
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 100; Journal Issue: 7; Journal ID: ISSN 24699950
 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 spinliquid candidate material αRuCl3 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 spinliquid candidate material αRuCl3 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 spinliquid candidate material αRuCl3 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 spinliquid candidate material αRuCl3 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$t_{2_g}$ Wannierfunctionbased model for the Kitaev spinliquid 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 spinorbit coupling and find it to also contain nonnegligible nonlocal terms. We invoke strongcoupling perturbation theory to investigate the influence of these nonlocal elements of the Coulomb repulsion and the spinorbit 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 spinliquid materials via firstprinciples 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:
Dynamical and thermal magnetic properties of the Kitaev spin liquid candidate αRuCl3
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