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

doi:10.1103/PhysRevB.100.075110

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:

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

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.  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.  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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DOI: 10.1103/PhysRevB.100.075110

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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

Laurell, Pontus; Okamoto, Satoshi
npj Quantum Materials, Vol. 5, Issue 1
DOI: 10.1038/s41535-019-0203-y

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

Abstract

Citation Formats

Breakdown of magnons in a strongly spin-orbital coupled magnet journal, October 2017

Generalized Gradient Approximation Made Simple journal, October 1996

Proximate Kitaev quantum spin liquid behaviour in a honeycomb magnet journal, April 2016

Anyons in an exactly solved model and beyond journal, January 2006

Monoclinic crystal structure of α − RuCl 3 and the zigzag antiferromagnetic ground state journal, December 2015

Anisotropic susceptibilities in the honeycomb Kitaev system α − RuCl 3 journal, September 2018

High antiferromagnetic transition temperature of the honeycomb compound SrRu 2 O 6 journal, September 2015

Challenges in design of Kitaev materials: Magnetic interactions from competing energy scales journal, June 2016

Unusual Thermal Hall Effect in a Kitaev Spin Liquid Candidate α − RuCl 3 journal, May 2018

Magnetic order in α − RuCl 3 : A honeycomb-lattice quantum magnet with strong spin-orbit coupling journal, April 2015

Excitations in the field-induced quantum spin liquid state of α-RuCl3 journal, February 2018

Spin-orbit coupling in an f -electron tight-binding model: Electronic properties of Th, U, and Pu journal, January 2009

Full orbital calculation scheme for materials with strongly correlated electrons journal, March 2005

Insulating Ferromagnetism in L a 4 B a 2 C u 2 O 10 : An Ab Initio Wannier Function Analysis journal, September 2002

Models and materials for generalized Kitaev magnetism journal, November 2017

Majorana quantization and half-integer thermal quantum Hall effect in a Kitaev spin liquid journal, July 2018

Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe 2 As 2 , LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency journal, April 2010

Spin Waves and Revised Crystal Structure of Honeycomb Iridate Na 2 IrO 3 journal, March 2012

On Löwdin's method of symmetric orthogonalization*: Löwdin's Method of Symmetric Orthogonalization journal, January 2002

Maximally localized generalized Wannier functions for composite energy bands journal, November 1997

Majorana fermions in the Kitaev quantum spin system α-RuCl3 journal, September 2017

Kitaev magnetism in honeycomb RuCl 3 with intermediate spin-orbit coupling journal, June 2015

Successive magnetic phase transitions in α − RuCl 3 : XY-like frustrated magnet on the honeycomb lattice journal, March 2015

Effective Hamiltonian for cuprate superconductors derived from multiscale ab initio scheme with level renormalization journal, June 2019

Kitaev-Heisenberg- J 2 - J 3 model for the iridates A 2 IrO 3 journal, November 2011

Spin-wave analysis of the low-temperature thermal Hall effect in the candidate Kitaev spin liquid α − RuCl 3 journal, August 2018

Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr 2 IrO 4 and Ba 2 IrO 4 journal, February 2012

Non-Abelian anyons and topological quantum computation journal, September 2008

α − RuCl 3 : A spin-orbit assisted Mott insulator on a honeycomb lattice journal, July 2014

Unveiling magnetic interactions of ruthenium trichloride via constraining direction of orbital moments: Potential routes to realize a quantum spin liquid journal, August 2017

Fault-tolerant quantum computation by anyons journal, January 2003

Direct evidence of a zigzag spin-chain structure in the honeycomb lattice: A neutron and x-ray diffraction investigation of single-crystal Na 2 IrO 3 journal, May 2012

Limitations of constrained random phase approximation downfolding journal, December 2018

Derivation of static low-energy effective models by an ab initio downfolding method without double counting of Coulomb correlations: Application to SrVO 3 , FeSe, and FeTe journal, May 2013

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3 journal, November 2016

Kitaev-Heisenberg Model on a Honeycomb Lattice: Possible Exotic Phases in Iridium Oxides A 2 IrO 3 journal, July 2010

Crystal structure and magnetism in α − RuCl 3 : An ab initio study journal, April 2016

Field evolution of magnons in α − RuCl 3 by high-resolution polarized terahertz spectroscopy journal, September 2018

Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models journal, January 2009

Na 2 IrO 3 as a Molecular Orbital Crystal journal, November 2012

Long-range magnetic ordering in Na 2 IrO 3 journal, June 2011

Ab initio derivation of an effective Hamiltonian for the La 2 CuO 4 / La 1.55 Sr 0.45 CuO 4 heterostructure journal, April 2019

Effective model with strong Kitaev interactions for α − RuCl 3 journal, April 2018

Spin-Wave Excitations Evidencing the Kitaev Interaction in Single Crystalline α − RuCl 3 journal, March 2017

First-Principles Study of the Honeycomb-Lattice Iridates Na 2 IrO 3 in the Presence of Strong Spin-Orbit Interaction and Electron Correlations journal, September 2014

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Low-temperature crystal and magnetic structure of α − RuCl 3 journal, April 2016

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

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

Breakdown of magnons in a strongly spin-orbital coupled magnet
journal, October 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

Proximate Kitaev quantum spin liquid behaviour in a honeycomb magnet
journal, April 2016

Anyons in an exactly solved model and beyond
journal, January 2006

Monoclinic crystal structure of $α - {RuCl}_{3}$ and the zigzag antiferromagnetic ground state
journal, December 2015

Anisotropic susceptibilities in the honeycomb Kitaev system $α - {RuCl}_{3}$
journal, September 2018

High antiferromagnetic transition temperature of the honeycomb compound ${SrRu}_{2} O_{6}$
journal, September 2015

Challenges in design of Kitaev materials: Magnetic interactions from competing energy scales
journal, June 2016

Unusual Thermal Hall Effect in a Kitaev Spin Liquid Candidate $α − {RuCl}_{3}$
journal, May 2018

Magnetic order in $α - {RuCl}_{3}$ : A honeycomb-lattice quantum magnet with strong spin-orbit coupling
journal, April 2015

Excitations in the field-induced quantum spin liquid state of α-RuCl3
journal, February 2018

Spin-orbit coupling in an $f$ -electron tight-binding model: Electronic properties of Th, U, and Pu
journal, January 2009

Full orbital calculation scheme for materials with strongly correlated electrons
journal, March 2005

Insulating Ferromagnetism in ${L a}_{4} {B a}_{2} {C u}_{2} O_{10}$ : An Ab Initio Wannier Function Analysis
journal, September 2002

Models and materials for generalized Kitaev magnetism
journal, November 2017

Majorana quantization and half-integer thermal quantum Hall effect in a Kitaev spin liquid
journal, July 2018

Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe ₂ As ₂ , LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency
journal, April 2010

Spin Waves and Revised Crystal Structure of Honeycomb Iridate ${Na}_{2} {IrO}_{3}$
journal, March 2012

On Löwdin's method of symmetric orthogonalization*: Löwdin's Method of Symmetric Orthogonalization
journal, January 2002

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Majorana fermions in the Kitaev quantum spin system α-RuCl3
journal, September 2017

Kitaev magnetism in honeycomb ${RuCl}_{3}$ with intermediate spin-orbit coupling
journal, June 2015

Successive magnetic phase transitions in $α - {RuCl}_{3}$ : XY-like frustrated magnet on the honeycomb lattice
journal, March 2015

Effective Hamiltonian for cuprate superconductors derived from multiscale ab initio scheme with level renormalization
journal, June 2019

Kitaev-Heisenberg- $J_{2}$ - $J_{3}$ model for the iridates $A_{2}$ IrO $_{3}$
journal, November 2011

Spin-wave analysis of the low-temperature thermal Hall effect in the candidate Kitaev spin liquid $α - {RuCl}_{3}$
journal, August 2018

Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in ${Sr}_{2} {IrO}_{4}$ and ${Ba}_{2} {IrO}_{4}$
journal, February 2012

Non-Abelian anyons and topological quantum computation
journal, September 2008

$α - {RuCl}_{3}$ : A spin-orbit assisted Mott insulator on a honeycomb lattice
journal, July 2014

Unveiling magnetic interactions of ruthenium trichloride via constraining direction of orbital moments: Potential routes to realize a quantum spin liquid
journal, August 2017

Fault-tolerant quantum computation by anyons
journal, January 2003

Direct evidence of a zigzag spin-chain structure in the honeycomb lattice: A neutron and x-ray diffraction investigation of single-crystal Na $_{2}$ IrO $_{3}$
journal, May 2012

Limitations of constrained random phase approximation downfolding
journal, December 2018

Derivation of static low-energy effective models by an ab initio downfolding method without double counting of Coulomb correlations: Application to SrVO $_{3}$ , FeSe, and FeTe
journal, May 2013

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3
journal, November 2016

Kitaev-Heisenberg Model on a Honeycomb Lattice: Possible Exotic Phases in Iridium Oxides $A_{2} {IrO}_{3}$
journal, July 2010

Crystal structure and magnetism in $α - {RuCl}_{3}$ : An ab initio study
journal, April 2016

Field evolution of magnons in $α − {RuCl}_{3}$ by high-resolution polarized terahertz spectroscopy
journal, September 2018

Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
journal, January 2009

${Na}_{2} {IrO}_{3}$ as a Molecular Orbital Crystal
journal, November 2012

Long-range magnetic ordering in Na $_{2}$ IrO $_{3}$
journal, June 2011

Ab initio derivation of an effective Hamiltonian for the ${La}_{2} {CuO}_{4} / {La}_{1.55} {Sr}_{0.45} {CuO}_{4}$ heterostructure
journal, April 2019

Effective model with strong Kitaev interactions for $α − {RuCl}_{3}$
journal, April 2018

Spin-Wave Excitations Evidencing the Kitaev Interaction in Single Crystalline $α − {RuCl}_{3}$
journal, March 2017

First-Principles Study of the Honeycomb-Lattice Iridates ${Na}_{2} {IrO}_{3}$ in the Presence of Strong Spin-Orbit Interaction and Electron Correlations
journal, September 2014

Theoretical investigation of magnetic dynamics in $α - {RuCl}_{3}$
journal, September 2017

Low-temperature crystal and magnetic structure of $α - {RuCl}_{3}$
journal, April 2016

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