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

Eichstaedt, Casey; Zhang, Yi; Laurell, Pontus Bengt Johan; Okamoto, Satoshi; Eguiluz, Adolfo; Berlijn, Tom

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:: Tue Aug 06 00:00:00 EDT 2019

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         = {Tue Aug 06 00:00:00 EDT 2019},

  month        = {Tue Aug 06 00:00:00 EDT 2019}

}

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https://doi.org/10.1103/PhysRevB.100.075110

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Cited by: 22 works

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Figures / Tables:

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 P_t/P_r, with t labeling the bands in the target space (i.e. the Ru-t_2g bands) and r labelingmore »

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Works referenced in this record:

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

Winter, Stephen M.; Riedl, Kira; Maksimov, Pavel A.
Nature Communications, Vol. 8, Issue 1
DOI: 10.1038/s41467-017-01177-0

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

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

Banerjee, A.; Bridges, C. A.; Yan, J. -Q.
Nature Materials, Vol. 15, Issue 7
DOI: 10.1038/nmat4604

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

Kitaev, Alexei
Annals of Physics, Vol. 321, Issue 1
DOI: 10.1016/j.aop.2005.10.005

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

Johnson, R. D.; Williams, S. C.; Haghighirad, A. A.
Physical Review B, Vol. 92, Issue 23
DOI: 10.1103/PhysRevB.92.235119

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

Lampen-Kelley, P.; Rachel, S.; Reuther, J.
Physical Review B, Vol. 98, Issue 10
DOI: 10.1103/PhysRevB.98.100403

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

Tian, W.; Svoboda, C.; Ochi, M.
Physical Review B, Vol. 92, Issue 10
DOI: 10.1103/PhysRevB.92.100404

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

Winter, Stephen M.; Li, Ying; Jeschke, Harald O.
Physical Review B, Vol. 93, Issue 21
DOI: 10.1103/PhysRevB.93.214431

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

Kasahara, Y.; Sugii, K.; Ohnishi, T.
Physical Review Letters, Vol. 120, Issue 21
DOI: 10.1103/PhysRevLett.120.217205

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

Sears, J. A.; Songvilay, M.; Plumb, K. W.
Physical Review B, Vol. 91, Issue 14
DOI: 10.1103/PhysRevB.91.144420

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

Banerjee, Arnab; Lampen-Kelley, Paula; Knolle, Johannes
npj Quantum Materials, Vol. 3, Issue 1
DOI: 10.1038/s41535-018-0079-2

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

Jones, M. D.; Albers, R. C.
Physical Review B, Vol. 79, Issue 4
DOI: 10.1103/PhysRevB.79.045107

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

Anisimov, V. I.; Kondakov, D. E.; Kozhevnikov, A. V.
Physical Review B, Vol. 71, Issue 12
DOI: 10.1103/PhysRevB.71.125119

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

Ku, Wei; Rosner, H.; Pickett, W. E.
Physical Review Letters, Vol. 89, Issue 16
DOI: 10.1103/PhysRevLett.89.167204

Models and materials for generalized Kitaev magnetism
journal, November 2017

Winter, Stephen M.; Tsirlin, Alexander A.; Daghofer, Maria
Journal of Physics: Condensed Matter, Vol. 29, Issue 49
DOI: 10.1088/1361-648X/aa8cf5

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

Kasahara, Y.; Ohnishi, T.; Mizukami, Y.
Nature, Vol. 559, Issue 7713
DOI: 10.1038/s41586-018-0274-0

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

Miyake, Takashi; Nakamura, Kazuma; Arita, Ryotaro
Journal of the Physical Society of Japan, Vol. 79, Issue 4
DOI: 10.1143/JPSJ.79.044705

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

Choi, S. K.; Coldea, R.; Kolmogorov, A. N.
Physical Review Letters, Vol. 108, Issue 12
DOI: 10.1103/PhysRevLett.108.127204

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

Mayer, I.
International Journal of Quantum Chemistry, Vol. 90, Issue 1
DOI: 10.1002/qua.981

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

Marzari, Nicola; Vanderbilt, David
Physical Review B, Vol. 56, Issue 20
DOI: 10.1103/PhysRevB.56.12847

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

Do, Seung-Hwan; Park, Sang-Youn; Yoshitake, Junki
Nature Physics, Vol. 13, Issue 11
DOI: 10.1038/nphys4264

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

Kim, Heung-Sik; V., Vijay Shankar; Catuneanu, Andrei
Physical Review B, Vol. 91, Issue 24
DOI: 10.1103/PhysRevB.91.241110

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

Kubota, Yumi; Tanaka, Hidekazu; Ono, Toshio
Physical Review B, Vol. 91, Issue 9
DOI: 10.1103/PhysRevB.91.094422

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

Hirayama, Motoaki; Misawa, Takahiro; Ohgoe, Takahiro
Physical Review B, Vol. 99, Issue 24
DOI: 10.1103/PhysRevB.99.245155

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

Kimchi, Itamar; You, Yi-Zhuang
Physical Review B, Vol. 84, Issue 18
DOI: 10.1103/PhysRevB.84.180407

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

Cookmeyer, Jonathan; Moore, Joel E.
Physical Review B, Vol. 98, Issue 6
DOI: 10.1103/PhysRevB.98.060412

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

Arita, R.; Kuneš, J.; Kozhevnikov, A. V.
Physical Review Letters, Vol. 108, Issue 8
DOI: 10.1103/PhysRevLett.108.086403

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

Plumb, K. W.; Clancy, J. P.; Sandilands, L. J.
Physical Review B, Vol. 90, Issue 4
DOI: 10.1103/PhysRevB.90.041112

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

Hou, Y. S.; Xiang, H. J.; Gong, X. G.
Physical Review B, Vol. 96, Issue 5
DOI: 10.1103/PhysRevB.96.054410

Fault-tolerant quantum computation by anyons
journal, January 2003

Kitaev, A. Yu.
Annals of Physics, Vol. 303, Issue 1
DOI: 10.1016/S0003-4916(02)00018-0

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

Ye, Feng; Chi, Songxue; Cao, Huibo
Physical Review B, Vol. 85, Issue 18
DOI: 10.1103/PhysRevB.85.180403

Limitations of constrained random phase approximation downfolding
journal, December 2018

Honerkamp, Carsten; Shinaoka, Hiroshi; Assaad, Fakher F.
Physical Review B, Vol. 98, Issue 23
DOI: 10.1103/PhysRevB.98.235151

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

Hirayama, Motoaki; Miyake, Takashi; Imada, Masatoshi
Physical Review B, Vol. 87, Issue 19
DOI: 10.1103/PhysRevB.87.195144

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

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep37925

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

Chaloupka, Jiří; Jackeli, George; Khaliullin, Giniyat
Physical Review Letters, Vol. 105, Issue 2
DOI: 10.1103/PhysRevLett.105.027204

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

Kim, Heung-Sik; Kee, Hae-Young
Physical Review B, Vol. 93, Issue 15
DOI: 10.1103/PhysRevB.93.155143

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

Wu, Liang; Little, A.; Aldape, E. E.
Physical Review B, Vol. 98, Issue 9
DOI: 10.1103/PhysRevB.98.094425

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

Jackeli, G.; Khaliullin, G.
Physical Review Letters, Vol. 102, Issue 1
DOI: 10.1103/PhysRevLett.102.017205

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

Mazin, I. I.; Jeschke, Harald O.; Foyevtsova, Kateryna
Physical Review Letters, Vol. 109, Issue 19
DOI: 10.1103/PhysRevLett.109.197201

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

Liu, X.; Berlijn, T.; Yin, W. -G.
Physical Review B, Vol. 83, Issue 22
DOI: 10.1103/PhysRevB.83.220403

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

Tadano, Terumasa; Nomura, Yusuke; Imada, Masatoshi
Physical Review B, Vol. 99, Issue 15
DOI: 10.1103/PhysRevB.99.155148

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

Suzuki, Takafumi; Suga, Sei-ichiro
Physical Review B, Vol. 97, Issue 13
DOI: 10.1103/PhysRevB.97.134424

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

Ran, Kejing; Wang, Jinghui; Wang, Wei
Physical Review Letters, Vol. 118, Issue 10
DOI: 10.1103/PhysRevLett.118.107203

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

Yamaji, Youhei; Nomura, Yusuke; Kurita, Moyuru
Physical Review Letters, Vol. 113, Issue 10
DOI: 10.1103/PhysRevLett.113.107201

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

Wang, Wei; Dong, Zhao-Yang; Yu, Shun-Li
Physical Review B, Vol. 96, Issue 11
DOI: 10.1103/PhysRevB.96.115103

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

Cao, H. B.; Banerjee, A.; Yan, J. -Q.
Physical Review B, Vol. 93, Issue 13
DOI: 10.1103/PhysRevB.93.134423

Excitations in the field-induced quantum spin liquid state of α-RuCl3
text, January 2018

Banerjee, A.; Lampen-Kelley, P.; Knolle, Johannes
Apollo - University of Cambridge Repository
DOI: 10.17863/cam.11029

Non-Abelian Anyons and Topological Quantum Computation
text, January 2007

Nayak, Chetan; Simon, Steven H.; Stern, Ady
arXiv
DOI: 10.48550/arxiv.0707.1889

Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
text, January 2009

Miyake, Takashi; Nakamura, Kazuma; Arita, Ryotaro
arXiv
DOI: 10.48550/arxiv.0911.3705

Na2IrO3 as a molecular orbital crystal
text, January 2012

Mazin, I. I.; Jeschke, H. O.; Foyevtsova, K.
arXiv
DOI: 10.48550/arxiv.1205.0434

Challenges in Design of Kitaev Materials: Magnetic Interactions from Competing Energy Scales
text, January 2016

Winter, Stephen M.; Li, Ying; Jeschke, Harald O.
arXiv
DOI: 10.48550/arxiv.1603.02548

Models and Materials for Generalized Kitaev Magnetism
text, January 2017

Winter, Stephen M.; Tsirlin, Alexander A.; Daghofer, Maria
arXiv
DOI: 10.48550/arxiv.1706.06113

Anyons in an exactly solved model and beyond
text, January 2005

Kitaev, Alexei
arXiv
DOI: 10.48550/arxiv.cond-mat/0506438

Fault-tolerant quantum computation by anyons
text, January 1997

Kitaev, A. Yu.
arXiv
DOI: 10.48550/arxiv.quant-ph/9707021

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

Figures / Tables:

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

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

Excitations in the field-induced quantum spin liquid state of α-RuCl3 text, January 2018

Non-Abelian Anyons and Topological Quantum Computation text, January 2007

Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency text, January 2009

Na2IrO3 as a molecular orbital crystal text, January 2012

Challenges in Design of Kitaev Materials: Magnetic Interactions from Competing Energy Scales text, January 2016

Models and Materials for Generalized Kitaev Magnetism text, January 2017

Anyons in an exactly solved model and beyond text, January 2005

Fault-tolerant quantum computation by anyons text, January 1997

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

$α - {RuCl}_{3}$ : 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

Excitations in the field-induced quantum spin liquid state of α-RuCl3
text, January 2018

Non-Abelian Anyons and Topological Quantum Computation
text, January 2007

Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
text, January 2009

Na2IrO3 as a molecular orbital crystal
text, January 2012

Challenges in Design of Kitaev Materials: Magnetic Interactions from Competing Energy Scales
text, January 2016

Models and Materials for Generalized Kitaev Magnetism
text, January 2017

Anyons in an exactly solved model and beyond
text, January 2005

Fault-tolerant quantum computation by anyons
text, January 1997

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