Pith. sign in

REVIEW 3 major objections 6 minor 59 references

Origin of the insulating state in the Kitaev candidate Cu$_2$IrO$_3$

T0 review · 3 major / 6 minor · reviewed 2026-08-12 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read The paper proposes that charge ordering of iridium—alternating magnetic Ir4+ and non-magnetic Ir3+ ions on the honeycomb lattice—is what makes the Kitaev candidate Cu2IrO3 an insulator, and that the magnetic lattice is a composite Kitaev…

desk verdict A plausible but not established charge-ordering scenario for Cu2IrO3: the 4 meV stabilization is inside DFT noise and the gap only appears once a Hubbard U is turned on, but the two-species Kitaev lattice idea is genuinely new and the paper is honestly presented. read the letter →

arxiv 2412.00220 v1 pith:WRCSRODX submitted 2024-11-29 cond-mat.str-el

Ying Li , Roger D. Johnson , Yogesh Singh , Radu Coldea , Roser Valentí This is my paper · ORCID
classification cond-mat.str-el
keywords Cu2IrO3Kitaevspinliquidchargeorderingiridateshoneycomblatticedensityfunctionaltheoryspin-orbitcouplingHubbardU
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

The paper argues that the previously unexplained insulating behavior of the honeycomb iridate Cu2IrO3 is caused by charge ordering of the iridium ions: the nominal Ir3.5+ valence disproportionates into alternating magnetic Ir4+ and non-magnetic Ir3+ sites on the honeycomb lattice. This charge order opens an electronic gap, which explains why the material is an insulator despite the metallic state expected from simple charge counting. The resulting magnetic lattice is a composite Kitaev honeycomb: magnetic Ir4+ ions and Cu2+ ions each form their own triangular lattice, interpenetrating to give a two-species honeycomb of bond-dependent interactions. The authors show that the energy gain of charge order is small—about 4 meV per formula unit—and caution that the real material may instead host a glassy, disordered version of the same charge order.

What carries the argument

The central object is the C2 charge-ordered crystal structure of Cu2IrO3, the maximal subgroup of the C2/m reference structure that permits alternating Ir4+ and Ir3+ nearest neighbors; it carries the argument because it is the symmetry-breaking distortion that opens the insulating gap. The supporting mechanism is the projED method, which builds an effective spin Hamiltonian from projective Wannier functions and exact diagonalization of finite clusters to extract the bond-dependent Ir–Cu exchange parameters.

What would settle it

A crystal-structure refinement at low temperature that resolves the Ir1 and Ir2 oxygen octahedra, looking for the predicted roughly 2% contraction of Ir1–O bonds relative to Ir2–O bonds (average ratio about 0.98), would directly test the charge-ordered C2 structure; if no such distortion is observed and yet the material remains insulating, the proposed charge-order mechanism fails. Alternatively, a DFT calculation with a more accurate functional or a larger supercell could check whether the 4 meV C2/m–C2 energy difference survives, since a vanishing or negative difference would remove the driving force.

Watch

Extended reading notes

Core claim

Using symmetry analysis and DFT with spin-orbit coupling and Hubbard U, the authors find that the C2/m structure of Cu2IrO3 is unstable toward a C2 charge-ordered state in which symmetry-equivalent iridium sites split into two sublattices: Ir1 with short Ir–O bonds (magnetic Ir4+, one hole in jeff=1/2) and Ir2 with long Ir–O bonds (non-magnetic Ir3+, 5d6 closed shell). The charge order opens a gap of about 70 meV at the adopted U values, explaining the measured insulating response. Because the magnetic Ir4+ ions occupy only one sublattice of the original honeycomb, their next-nearest-neighbor couplings form a triangular lattice, while the Cu2+ ions in the honeycomb voids form an interpenetrating triangular lattice; the two together constitute a novel two-species honeycomb Kitaev lattice. Derived exchange parameters give a Neel-type ground state within a nearest-neighbor model, while DFT total energies favor zig-zag order, a discrepancy the authors attribute to neglected longer-range couplings. The total energy difference between C2/m and C2 is only 4 meV per formula unit, so the authors caution that the real material may realize a disordered glassy array of Ir3+/Ir4+ rather than long-range charge order.

Load-bearing premise

The load-bearing premise is that the 4 meV per formula unit total-energy difference between the C2 charge-ordered and C2/m reference structures is real and not numerical noise within the DFT calculation; if that difference is an artifact, the charge order would have no demonstrated driving force, and the insulating gap would instead rest on the chosen Hubbard U values, which produce no gap at U_Ir = 2 eV.

Editorial extensions

If this is right

  • The insulating state of Cu2IrO3 can be explained by Ir charge disproportionation, resolving the tension between the nominal metallic Ir3.5+ oxidation state and the measured insulating response.
  • The effective magnetic model is a composite Kitaev honeycomb lattice, with nearest-neighbor Ir4+–Cu2+ bonds carrying bond-dependent exchange and next-nearest-neighbor Ir4+–Ir4+ and Cu1–Cu1 couplings forming two interpenetrated triangular lattices.
  • Because the charge-order energy gain is only about 4 meV per formula unit, the ordered state is fragile, and disorder or pressure may convert it into a glassy arrangement of Ir3+/Ir4+ ions, consistent with the experimentally observed coexistence of static and dynamic magnetism.
  • A minimal nearest-neighbor exchange model yields a Neel-type ground state, whereas DFT total energies favor zig-zag order; the discrepancy points to significant longer-range couplings that future larger-cluster calculations should include.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • A testable consequence is that resonant X-ray scattering or atomic-resolution imaging should detect the predicted Ir1–O bond contraction relative to Ir2–O (average ratio about 0.98) in the charge-ordered state; if no such distortion coexists with the insulator, the charge-order mechanism would be falsified.
  • If the two-species Kitaev lattice picture holds, the family of Kitaev spin-liquid candidates should be broadened to include mixed 3d–5d systems, where the two interpenetrated triangular lattices may stabilize spin-liquid or order-by-disorder phases that the single-species honeycomb models do not capture.
  • The strong dependence of the gap on U_Ir suggests that the insulating mechanism is correlation-assisted; a beyond-DFT treatment, for example dynamical mean-field theory, could test whether charge order persists without the static Hubbard U chosen here.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 6 minor

Summary. Through crystal symmetry analysis and DFT (GGA+SO+U) calculations, the authors propose that the insulating behavior of the honeycomb iridate Cu2IrO3 originates from charge ordering of iridium into alternating magnetic Ir4+ and nonmagnetic Ir3+ ions, with magnetic Cu2+ ions in the honeycomb voids. They find a C2 symmetry-broken structure that is lower in energy than the C2/m reference by 4 meV per formula unit and exhibits a ~70 meV gap at U_Ir^eff = 2.4 eV. Using the projED method, they derive nearest-neighbor exchange parameters for the Ir1-Cu1 honeycomb model and discuss the resulting magnetic properties.

Significance. If the proposed charge order is confirmed experimentally, this work offers a plausible resolution of the expected metallic behavior versus the observed insulating state in Cu2IrO3, and it introduces a novel composite honeycomb Kitaev lattice containing both 3d and 5d magnetic moments. The study combines symmetry analysis with DFT+U+SO and ab initio-derived spin Hamiltonians, and it explicitly acknowledges the small energy scale and fragility of the charge order. The falsifiable predictions—small Ir–O bond disproportionation and alternating Ir4+/Ir3+ order—are clearly stated. However, the evidence is currently indirect: the energy stabilization is within numerical uncertainty, the insulating gap requires a specific Hubbard U, and the charge order has not yet been observed experimentally. These limitations make the central claim plausible but not yet established.

major comments (3)
  1. [Section II] The 4 meV/f.u. total energy difference between C2/m and C2 is stated to be close to the accuracy limit of the DFT calculations, yet the paper provides no convergence tests (k-points, cutoff, supercell) or error estimate to support its significance. Moreover, the C2 relaxation was initialized with a nominal symmetry-breaking distortion (shortened Ir1–O and lengthened Ir2–O bonds), so the calculation can only demonstrate that a local minimum exists near the seeded distortion; it cannot show that the undistorted C2/m structure is spontaneously unstable toward charge order. Without a phonon calculation or an unseeded relaxation that reaches the same C2 minimum, the 4 meV energy difference is insufficient to establish charge order as the driving force for the insulating state.
  2. [Section III, Fig. 2(a)] The insulating gap is zero at U_Ir^eff = 2 eV and reaches only ~70 meV at the adopted U_Ir^eff = 2.4 eV, which is taken from Na2IrO3 rather than fitted to Cu2IrO3. This shows that the charge-ordered structure alone does not open a gap; the insulating state is produced by a specific, material-unspecific Hubbard U. To support the central claim that charge ordering is the origin of the insulating behavior, the authors should either demonstrate that a gap persists for a range of U values consistent with Cu2IrO3, or compare the computed gap with an experimental determination.
  3. [Section IV] The spin Hamiltonian derived from projED for the nearest-neighbor Ir1-Cu1 honeycomb model yields a Néel ground state in the SpinW mean-field calculation, whereas the DFT total energy calculations find the zig-zag antiferromagnetic configuration to be the lowest of the four commensurate orders. The authors ascribe this discrepancy to neglected next-nearest-neighbor interactions, but this means the proposed magnetic model is not validated by the DFT results and the 'composite honeycomb Kitaev lattice' is not supported by the computed exchange parameters. At minimum, the paper should quantify whether NNN couplings of reasonable size can reverse the mean-field order, or soften the claim that the model describes the magnetic properties.
minor comments (6)
  1. [Section III, first paragraph] 'relxaed' should be 'relaxed'.
  2. [Section II] The notation for the effective Hubbard interaction is inconsistent: 'Ueff = U − JH = 2.4 eV for Ir (U Ir eff)' and 'U Cu eff' are used, but the relationship between Ueff and U_Ir^eff/U_Cu^eff is not defined consistently.
  3. [Section IV] FPLO is introduced without expansion; please define it as the full-potential local-orbital method.
  4. [Abstract] The phrase 'next-nearest-neighbor interactions that couple magnetic Ir4+ ions form an enlarged triangular lattice' could be clarified to indicate that the Ir4+ sites themselves form a triangular lattice, rather than the interaction couplings.
  5. [Figure 3(c)] The ~70 meV gap is a central result; marking the gap value directly on the figure or in its caption would aid the reader.
  6. [Section III] The experimental optical or transport gap of Cu2IrO3 is not quoted; a comparison would place the computed ~70 meV gap in context.

Circularity Check

0 steps flagged · score 2.0 of 10

No circular reduction found; the charge-order scenario is a computed DFT/model result, not equivalent to its inputs by construction, though it is parameter-sensitive and relies on a seeded initial distortion.

full rationale

Walking the paper's derivation chain—symmetry analysis to the C2 subgroup, DFT+U relaxations, GGA+SO+U gap calculations, and projED-derived exchange parameters—I find no step where an output equals an input by construction. The C2 structure was indeed 'initialised with a nominal, symmetry breaking distortion' (Section II), but the subsequent relaxation was unconstrained in the fractional coordinates and could in principle have returned to C2/m; the reported 4 meV/f.u. energy difference and the full Ir4+/Ir3+ charge order are calculated outcomes, not imposed values. The U_Ir = 2.4 eV value is imported from prior Na2IrO3 work by overlapping authors (Ref. [50]), and Fig. 2(a) shows the gap vanishes at U_Ir = 2 eV, so the quantitative insulating gap is parameter-dependent; however, this is a parameter transfer from an external calculation for a different compound, not a fit to the Cu2IrO3 insulating gap, so it is not a fitted input renamed as a prediction. The paper itself flags the key fragility: the total energy difference is 'close to the accuracy limit of our DFT calculations' and 'slight perturbations may ultimately prevent long-range charge order'—a robustness caveat rather than a circularity. The magnetic exchange parameters are derived ab initio from Wannier hoppings and actually disagree with the DFT magnetic ground state in mean-field SpinW analysis, indicating the microscopic model is not tuned to reproduce its own input. Overall, the insulating-state mechanism is not equivalent to its inputs, but the presence of self-citations for the Hubbard U and the sensitivity of the central result to that choice justify a low nonzero score rather than zero.

Assumptions & free parameters 5 free parameters · 5 assumptions · 0 invented entities

The central scenario rests on standard DFT+U inputs (U values, spin-orbit coupling) taken from prior literature, plus an initial symmetry-breaking distortion chosen by hand. No new particles or fields are introduced. The main unverified input is the small 4 meV energy difference, which the paper itself acknowledges is near numerical accuracy.

free parameters (5)
  • U_Ir^eff (Hubbard U for Ir in VASP) = 2.4 eV
    On-site Coulomb repulsion for Ir taken from prior Na2IrO3 calculations (Ref. 50). The insulating gap depends strongly on this value: Fig. 2a shows the gap is 0 at U_Ir=2 eV and 0.44 eV at 4 eV, so the central metallic-to-insulating result is controlled by this input.
  • U_Cu^eff (Hubbard U for Cu in VASP) = 8 eV
    Taken from herbertsmithite calculations (Ref. 51). The gap changes only from 0.058 eV to 0.083 eV over the range 7 to 9 eV, so it is less critical.
  • Model Coulomb parameters U_Ir, J_Ir, U_Cu, J_Cu = U_Ir=1.7 eV, J_Ir=0.3 eV, U_Cu=8 eV, J_Cu=1 eV
    Used in the projED effective Hubbard model and spin Hamiltonian extraction; taken from previous work (Refs. 23, 56), not fit to Cu2IrO3 data.
  • Spin-orbit coupling lambda for Ir = 0.4 eV
    Set in the effective model for extracting exchange parameters; a standard value from prior iridate studies.
  • Initial symmetry-breaking distortion = Ir1-O shortened, Ir2-O lengthened (relaxed bond ratio ~0.98)
    The C2 structural relaxation was initialized with this distortion (Section II), which biases the calculation towards the charge-ordered solution; the final structure retains the distortion.
assumptions (5)
  • domain assumption The C2/m structure (Ref. 46) is the correct starting structure for Cu2IrO3 at ambient pressure.
    The entire analysis builds on this space group and ignores alternative monoclinic structures and antisite disorder that prior work found difficult to distinguish.
  • domain assumption GGA+SO+U with the Dudarev scheme provides reliable energetics for this strongly correlated 5d/3d oxide.
    The method is standard but the 4 meV energy difference is at the accuracy limit; the paper itself flags this issue.
  • standard math The maximal subgroup C2 is the relevant symmetry for the Ir3+/Ir4+ charge order.
    Group-theoretic statement limiting the discussion to the highest-symmetry charge-ordered case, as the paper states.
  • ad hoc to paper The nearest-neighbor Ir1-Cu1 model with only these two magnetic species captures the low-energy spin physics.
    The minimal model neglects next-nearest-neighbor Ir1-Ir1 and Cu1-Cu1 couplings; the paper notes that including them may fix the disagreement between the SpinW mean-field Neel order and the DFT zig-zag order.
  • domain assumption Formal oxidation states from bond-valence sums and charge neutrality assign Cu2+ at Cu1, Cu+ at Cu2, and average Ir3.5+.
    Used to motivate the charge-disproportionation instability; the DFT results are consistent with these assignments.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Origin of the insulating state in the Kitaev candidate Cu$_2$IrO$_3$." pith.science (2026). https://pith.science/paper/WRCSRODX

@misc{pith2026241200220,
  author       = {Pith},
  title        = {Pith review of: Origin of the insulating state in the Kitaev candidate Cu$_2$IrO$_3$},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/WRCSRODX}},
  note         = {Machine review of arXiv:2412.00220}
}
abstract

Through a combination of crystal symmetry analysis and density functional theory calculations we unveil a possible microscopic origin of the unexpected insulating behavior reported in the honeycomb Kitaev material Cu$_2$IrO$_3$. Our study suggests that this material hosts an instability towards charge ordering of the Ir ions, with alternating magnetic Ir$^{4+}$ and non-magnetic Ir$^{3+}$ ions arranged on the honeycomb lattice. In this case, the next-nearest-neighbor interactions that couple magnetic Ir$^{4+}$ ions form an enlarged triangular lattice, instead of the expected honeycomb lattice. The magnetic Cu$^{2+}$ ions located at the centre of the iridium honeycomb voids also form a triangular lattice, and additionally contribute to the magnetization of the system. Together, the interpenetrated Ir$^{4+}$ and Cu$^{2+}$ triangular lattices present a novel type of honeycomb Kitaev lattice composed of two types of magnetic ions.

Figures

Figures reproduced from arXiv: 2412.00220 by the authors.

Figure 1
Figure 1. FIG. 1. Proposed charge-ordered crystal structure of Cu [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Insulating gap in Cu [PITH_FULL_IMAGE:figures/full_fig_p003_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. Density of states obtained from (a) nonmagnetic [PITH_FULL_IMAGE:figures/full_fig_p004_3.png] view at source ↗

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

59 extracted references · 41 canonical work pages

  1. [1]

    Kitaev, Anyons in an exactly solved model and be- yond, Annals of Physics 321, 2 (2006)

    A. Kitaev, Anyons in an exactly solved model and be- yond, Annals of Physics 321, 2 (2006)

    2006

  2. [2]

    Jackeli and G

    G. Jackeli and G. Khaliullin, Mott insulators in the strong spin-orbit coupling limit: From Heisenberg to a quantum compass and Kitaev models, Phys. Rev. Lett. 102, 017205 (2009)

    2009

  3. [3]

    Chaloupka, G

    J. Chaloupka, G. Jackeli, and G. Khaliullin, Zigzag mag- netic order in the iridium oxide Na2IrO3, Phys. Rev. Lett. 110, 097204 (2013)

    2013

  4. [4]

    Witczak-Krempa, G

    W. Witczak-Krempa, G. Chen, Y. B. Kim, and L. Ba- lents, Correlated quantum phenomena in the strong spin-orbit regime, Annual Review of Condensed Matter Physics 5, 57 (2014)

    2014

  5. [5]

    J. G. Rau, E. K.-H. Lee, and H.-Y. Kee, Spin-orbit physics giving rise to novel phases in correlated systems: Iridates and related materials, Annual Review of Con- densed Matter Physics 7, 195 (2016)

    2016

  6. [6]

    Schaffer, E

    R. Schaffer, E. K.-H. Lee, B.-J. Yang, and Y. B. Kim, Re- cent progress on correlated electron systems with strong spin–orbit coupling, Rep. Prog. Phys. 79, 094504 (2016)

    work page 2016

  7. [7]

    S. M. Winter, A. A. Tsirlin, M. Daghofer, J. van den Brink, Y. Singh, P. Gegenwart, and R. Valent ´ ı, Models and materials for generalized Kitaev magnetism, Journal of Physics: Condensed Matter 29, 493002 (2017)

    2017

  8. [8]

    Trebst, Kitaev materials, arXiv preprint arXiv:1701.07056 (2017)

    S. Trebst, Kitaev materials, arXiv preprint arXiv:1701.07056 (2017)

    arXiv 2017

Show all 59 references
  1. [9]

    Cao and P

    G. Cao and P. Schlottmann, The challenge of spin–orbit- tuned ground states in iridates: a key issues review, Rep. Prog. Phys. 81, 042502 (2018)

    2018

  2. [10]

    Singh and P

    Y. Singh and P. Gegenwart, Antiferromagnetic mott in- sulating state in single crystals of the honeycomb lattice material Na2IrO3, Phys. Rev. B 82, 064412 (2010)

    2010

  3. [11]

    S. K. Choi, R. Coldea, A. N. Kolmogorov, T. Lancaster, I. I. Mazin, S. J. Blundell, P. G. Radaelli, Y. Singh, P. Gegenwart, K. R. Choi, S.-W. Cheong, P. J. Baker, C. Stock, and J. Taylor, Spin waves and revised crystal structure of honeycomb iridate Na2IrO3, Phys. Rev. Lett. 1...

    2012

  4. [12]

    Singh, S

    Y. Singh, S. Manni, J. Reuther, T. Berlijn, R. Thomale, W. Ku, S. Trebst, and P. Gegenwart, Relevance of the Heisenberg-Kitaev model for the honeycomb lattice iri- dates A2IrO3, Phys. Rev. Lett. 108, 127203 (2012)

    2012

  5. [13]

    Gretarsson, J

    H. Gretarsson, J. P. Clancy, X. Liu, J. P. Hill, E. Bozin, Y. Singh, S. Manni, P. Gegenwart, J. Kim, A. H. Said, D. Casa, T. Gog, M. H. Upton, H.-S. Kim, J. Yu, V. M. Katukuri, L. Hozoi, J. van den Brink, and Y.-J. Kim, Crystal-field splitting and correlation effect on the ele...

    2013

  6. [14]

    K. A. Modic, T. E. Smidt, I. Kimchi, N. P. Breznay, A. Biffin, S. Choi, R. D. Johnson, R. Coldea, P. Watkins- Curry, G. T. McCandless, et al., Realization of a three- dimensional spin–anisotropic harmonic honeycomb iri- date, Nature Comm. 5, 1 (2014)

    2014

  7. [15]

    Freund, S

    F. Freund, S. C. Williams, R. D. Johnson, R. Coldea, P. Gegenwart, and A. Jesche, Single crystal growth from separated educts and its application to lithium transition-metal oxides, Scientific Reports 6, 35362 (2016)

    2016

  8. [16]

    S. C. Williams, R. D. Johnson, F. Freund, S. Choi, A. Jesche, I. Kimchi, S. Manni, A. Bombardi, P. Manuel, P. Gegenwart, and R. Coldea, Incommensurate counter- rotating magnetic order stabilized by Kitaev interactions in the layered honeycomb α-Li2IrO3, Phys. Rev. B 93, 195158 (2016)

    2016

  9. [17]

    Biffin, R

    A. Biffin, R. D. Johnson, S. Choi, F. Freund, S. Manni, A. Bombardi, P. Manuel, P. Gegenwart, and R. Coldea, Unconventional magnetic order on the hyperhoneycomb kitaev lattice in β−Li2IrO3: Full solution via magnetic resonant x-ray diffraction, Phys. Rev. B 90, 205116 (2014)

    2014

  10. [18]

    Biffin, R

    A. Biffin, R. D. Johnson, I. Kimchi, R. Morris, A. Bom- bardi, J. G. Analytis, A. Vishwanath, and R. Coldea, Noncoplanar and counterrotating incommensurate mag- netic order stabilized by Kitaev interactions inγ-Li2IrO3, Phys. Rev. Lett. 113, 197201 (2014)

    2014

  11. [19]

    Takayama, A

    T. Takayama, A. Kato, R. Dinnebier, J. Nuss, H. Kono, L. S. I. Veiga, G. Fabbris, D. Haskel, and H. Takagi, Hy- perhoneycomb iridate β−Li2IrO3 as a platform for Ki- taev magnetism, Phys. Rev. Lett. 114, 077202 (2015)

    2015

  12. [20]

    Y. Li, S. M. Winter, H. O. Jeschke, and R. Valent ´ ı, Elec- tronic excitations in γ−Li2IrO3, Phys. Rev. B 95, 045129 (2017)

    2017

  13. [21]

    V. M. Katukuri, S. Nishimoto, V. Yushankhai, A. Stoy- anova, H. Kandpal, S. Choi, R. Coldea, I. Rousochatza- kis, L. Hozoi, and J. van den Brink, Kitaev interactions between j = 1 /2 moments in honeycomb Na 2IrO3 are large and ferromagnetic: insights from ab initio quan- tum c...

    2014

  14. [22]

    J. G. Rau, E. K.-H. Lee, and H.-Y. Kee, Generic spin model for the honeycomb iridates beyond the Kitaev limit, Phys. Rev. Lett. 112, 077204 (2014)

    2014

  15. [23]

    S. M. Winter, Y. Li, H. O. Jeschke, and R. Valent ´ ı, Chal- lenges in design of Kitaev materials: Magnetic interac- tions from competing energy scales, Phys. Rev. B 93, 214431 (2016)

    2016

  16. [24]

    Ducatman, I

    S. Ducatman, I. Rousochatzakis, and N. B. Perkins, Mag- netic structure and excitation spectrum of the hyper- 7 honeycomb Kitaev magnet β-Li2IrO3, Phys. Rev. B 97, 125125 (2018)

    2018

  17. [25]

    Rousochatzakis and N

    I. Rousochatzakis and N. B. Perkins, Magnetic field in- duced evolution of intertwined orders in the kitaev mag- net β-Li2IrO3, Phys. Rev. B 97, 174423 (2018)

    2018

  18. [26]

    M. J. O’Malley, P. M. Woodward, and H. Verweij, Pro- duction and isolation of ph sensing materials by carbon- ate melt oxidation of iridium and platinum, Journal of Materials Chemistry 22, 7782 (2012)

    2012

  19. [27]

    Bette, T

    S. Bette, T. Takayama, K. Kitagawa, R. Takano, H. Tak- agi, and R. E. Dinnebier, Solution of the heavily stack- ing faulted crystal structure of the honeycomb iridate H3LiIr2O6, Dalton Trans. 46, 15216 (2017)

    2017

  20. [28]

    Kitagawa, T

    K. Kitagawa, T. Takayama, Y. Matsumoto, A. Kato, R. Takano, Y. Kishimoto, S. Bette, R. Dinnebier, G. Jackeli, and H. Takagi, A spin-orbital-entangled quan- tum liquid on a honeycomb lattice, Nature 554, 341 (2018)

    2018

  21. [29]

    Bahrami, W

    F. Bahrami, W. Lafargue-Dit-Hauret, O. I. Lebedev, R. Movshovich, H.-Y. Yang, D. Broido, X. Rocquefelte, and F. Tafti, Thermodynamic evidence of proximity to a Kitaev spin liquid in Ag 3LiIr2O6, Phys. Rev. Lett. 123, 237203 (2019)

    2019

  22. [30]

    Y. Li, S. M. Winter, and R. Valent ´ ı, Role of hydrogen in the spin-orbital-entangled quantum liquid candidate H3LiIr2O6, Phys. Rev. Lett. 121, 247202 (2018)

    2018

  23. [31]

    Yadav, R

    R. Yadav, R. Ray, M. S. Eldeeb, S. Nishimoto, L. Hozoi, and J. van den Brink, Strong effect of hydrogen order on magnetic Kitaev interactions in H 3LiIr2O6, Phys. Rev. Lett. 121, 197203 (2018)

    2018

  24. [32]

    Knolle, R

    J. Knolle, R. Moessner, and N. B. Perkins, Bond- disordered spin liquid and the honeycomb iridate H3LiIr2O6: Abundant low-energy density of states from random majorana hopping, Phys. Rev. Lett. 122, 047202 (2019)

    2019

  25. [33]

    W.-H. Kao, J. Knolle, G. B. Hal´ asz, R. Moessner, and N. B. Perkins, Vacancy-induced low-energy density of states in the Kitaev spin liquid, Phys. Rev. X 11, 011034 (2021)

    2021

  26. [34]

    Bahrami, E

    F. Bahrami, E. M. Kenney, C. Wang, A. Berlie, O. I. Lebedev, M. J. Graf, and F. Tafti, Effect of structural disorder on the Kitaev magnet Ag 3LiIr2O6, Phys. Rev. B 103, 094427 (2021)

    2021

  27. [35]

    J. Wang, W. Yuan, T. Imai, P. M. Singer, F. Bahrami, and F. Tafti, NMR investigation on the honeycomb iri- date Ag3LiIr2O6, Phys. Rev. B 103, 214405 (2021)

    2021

  28. [36]

    Li and R

    Y. Li and R. Valent ´ ı, Role of disorder in electronic and magnetic properties of Ag 3LiIr2O6, Phys. Rev. B 105, 115123 (2022)

    2022

  29. [37]

    de la Torre, B

    A. de la Torre, B. Zager, F. Bahrami, M. DiScala, J. R. Chamorro, M. H. Upton, G. Fabbris, D. Haskel, D. Casa, T. M. McQueen, F. Tafti, and K. W. Plumb, Enhanced hybridization in the electronic ground state of the in- tercalated honeycomb iridate Ag 3LiIr2O6, Phys. Rev. B 104,...

    2021

  30. [38]

    Abramchuk, C

    M. Abramchuk, C. Ozsoy-Keskinbora, J. W. Krizan, K. R. Metz, D. C. Bell, and F. Tafti, Cu 2IrO3: A new magnetically frustrated honeycomb iridate, J. Am. Chem. Soc. 139, 15371 (2017)

    2017

  31. [39]

    Fabbris, A

    G. Fabbris, A. Thorn, W. Bi, M. Abramchuk, F. Bahrami, J. H. Kim, T. Shinmei, T. Irifune, F. Tafti, A. N. Kolmogorov, and D. Haskel, Complex pressure- temperature structural phase diagram of the honeycomb iridate Cu2IrO3, Phys. Rev. B 104, 014102 (2021)

    2021

  32. [40]

    E. M. Kenney, C. U. Segre, W. Lafargue-Dit-Hauret, O. I. Lebedev, M. Abramchuk, A. Berlie, S. P. Cottrell, G. Simutis, F. Bahrami, N. E. Mordvinova, G. Fabbris, J. L. McChesney, D. Haskel, X. Rocquefelte, M. J. Graf, and F. Tafti, Coexistence of static and dynamic mag- netism ...

    2019

  33. [41]

    Y. S. Choi, C. H. Lee, S. Lee, S. Yoon, W.-J. Lee, J. Park, A. Ali, Y. Singh, J.-C. Orain, G. Kim, J.-S. Rhyee, W.-T. Chen, F. Chou, and K.-Y. Choi, Exotic low-energy exci- tations emergent in the random Kitaev magnet Cu2IrO3, Phys. Rev. Lett. 122, 167202 (2019)

    2019

  34. [42]

    S. K. Takahashi, J. Wang, A. Arsenault, T. Imai, M. Abramchuk, F. Tafti, and P. M. Singer, Spin excita- tions of a proximate kitaev quantum spin liquid realized in Cu2IrO3, Phys. Rev. X 9, 031047 (2019)

    2019

  35. [43]

    S. Pal, A. Seth, P. Sakrikar, A. Ali, S. Bhattacharjee, D. V. S. Muthu, Y. Singh, and A. K. Sood, Probing signa- tures of fractionalization in the candidate quantum spin liquid Cu 2IrO3 via anomalous raman scattering, Phys. Rev. B 104, 184420 (2021)

    2021

  36. [44]

    S. Pal, P. Malavi, A. Sinha, A. Ali, P. Sakrikar, B. Joseph, U. V. Waghmare, Y. Singh, D. V. S. Muthu, S. Kar- makar, and A. K. Sood, Pressure tuning of structure, magnetic frustration, and carrier conduction in the Ki- taev spin liquid candidate Cu 2IrO3, Phys. Rev. B 107, 08...

    2023

  37. [45]

    C. Jin, Y. Wang, M. Jin, Z. Jiang, D. Jiang, J. Li, Y. Nakamoto, K. Shimizu, and J. Zhu, Insulator-metal transition and crossover from negative to positive magne- toresistance in Cu 2IrO3 under high pressure, Phys. Rev. B 105, 144402 (2022)

    2022

  38. [46]

    Haraguchi, D

    Y. Haraguchi, D. Nishio-Hamane, A. Matsuo, K. Kindo, and H. A. Katori, High-temperature magnetic anomaly via suppression of antisite disorder through synthesis route modification in a Kitaev candidate Cu 2IrO3, Jour- nal of Physics: Condensed Matter 36, 405801 (2024)

    2024

  39. [47]

    Kresse and J

    G. Kresse and J. Furthm¨ uller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15 (1996)

    1996

  40. [48]

    Hafner, Ab-initio simulations of materials using vasp: Density-functional theory and beyond, J

    J. Hafner, Ab-initio simulations of materials using vasp: Density-functional theory and beyond, J. Comput. Chem. 29, 2044 (2008)

    2008

  41. [49]

    S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-energy-loss spec- tra and the structural stability of nickel oxide: An LSDA+U study, Phys. Rev. B 57, 1505 (1998)

    1998

  42. [50]

    Y. Li, K. Foyevtsova, H. O. Jeschke, and R. Valent ´ ı, Anal- ysis of the optical conductivity for A 2IrO3(A=Na, Li) from first principles, Phys. Rev. B 91, 161101 (2015)

    2015

  43. [51]

    Pustogow, Y

    A. Pustogow, Y. Li, I. Voloshenko, P. Puphal, C. Krell- ner, I. I. Mazin, M. Dressel, and R. Valent ´ ı, Nature of optical excitations in the frustrated kagome compound herbertsmithite, Phys. Rev. B 96, 241114 (2017)

    2017

  44. [52]

    Blaha, K

    P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. H. Madsen, and L. D. Marks, WIEN2k: An APW+lo pro- gram for calculating the properties of solids, The Journal of Chemical Physics 152, 074101 (2020)

    2020

  45. [53]

    Riedl, Y

    K. Riedl, Y. Li, R. Valent ´ ı, and S. M. Winter, Ab ini- tio approaches for low-energy spin Hamiltonians, Phys. Status Solidi B 256, 1800684 (2019)

    2019

  46. [54]

    Eschrig and K

    H. Eschrig and K. Koepernik, Tight-binding models for the iron-based superconductors, Phys. Rev. B 80, 104503 (2009). 8

    2009

  47. [55]

    Koepernik and H

    K. Koepernik and H. Eschrig, Full-potential nonorthog- onal local-orbital minimum-basis band-structure scheme, Phys. Rev. B 59, 1743 (1999)

    1999

  48. [56]

    D. A. S. Kaib, K. Riedl, A. Razpopov, Y. Li, S. Backes, I. I. Mazin, and R. Valent ´ ı, Electronic and magnetic properties of the RuX 3 (X = Cl, Br, I) family: two siblings—and a cousin?, npj Quantum Materials 7, 75 (2022)

    2022

  49. [57]

    Fabbris, E

    G. Fabbris, E. H. T. Poldi, S. Sinha, J. Lim, T. Elm- slie, J. H. Kim, A. Said, M. Upton, M. Abramchuk, F. Bahrami, C. Kenney-Benson, C. Park, G. Shen, Y. K. Vohra, R. J. Hemley, J. J. Hamlin, F. Tafti, , and D. Haskel, Novel electronic state of honeycomb iri- date Cu 2IrO3 at...

    2024 arXiv

  50. [58]

    Toth and B

    S. Toth and B. Lake, Linear spin wave theory for single-Q incommensurate magnetic structures, Journal of Physics: Condensed Matter 27, 166002 (2015)

    2015

  51. [59]

    Koitzsch, C

    A. Koitzsch, C. Habenicht, E. M¨ uller, M. Knupfer, B. B¨ uchner, S. Kretschmer, M. Richter, J. van den Brink, F. B¨ orrnert, D. Nowak, A. Isaeva, and T. Doert, Nearest- neighbor Kitaev exchange blocked by charge order in electron-doped α-RuCl3, Phys. Rev. Mater. 1, 052001 (20...

    2017

Pith tools

Reviewed August 12, 2026 · model on record in the stance chip above.