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Surface-Reconstruction-Driven Insulating Behavior in Metallic Charge-Density-Wave 1T-TaSe$_{2}$

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Pith's one-line read Insulating surface of metallic 1T-TaSe₂ is a band insulator, not a Mott insulator

desk verdict CDW surface reconstruction explains the insulating surface of 1T-TaSe₂ without Mott physics — a clean, well-supported result with one overstated claim about 'purely single-particle' character. read the letter →

arxiv 2607.06995 v1 pith:EYRSYRAA submitted 2026-07-08 cond-mat.mtrl-sci cond-mat.str-el

Sung-Hoon Lee , Doohee Cho This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.str-el PACS 71.45.Lr71.20.-b73.20.At
keywords surfaceinsulatingmetallicreconstructionstackingt-tasebulkcharge-density-wave
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 layered metal 1T-TaSe₂ has puzzled physicists for two decades because its bulk conducts electricity yet its surface shows a roughly 0.4-eV insulating gap. The prevailing explanation held that the topmost layer decouples from the bulk and becomes a Mott insulator—a state driven by strong electron–electron repulsion that localizes charge. This paper argues instead that the gap is a straightforward band insulator produced by a structural rearrangement of the charge-density wave at the surface. In the bulk, adjacent layers of star-of-David atomic clusters stack in a laterally shifted pattern that leaves a half-filled band crossing the Fermi level—hence metallic. At the surface, the energetically preferred arrangement switches to a vertically aligned bilayer in which the central tantalum atoms on the top two layers directly overlap. That overlap splits the half-filled band into bonding and antibonding states separated by about 0.4 eV, opening a gap with no need for on-site Coulomb repulsion. The reconstructed bilayer surface is the thermodynamic ground state for every thickness tested from two to eight layers, and the calculated density of states reproduces experimental tunneling spectra for both the insulating and the metallic patches seen on real samples. The metallic patches are metastable regions that retained the bulk stacking during cleaving or cooling.

What carries the argument

The central mechanism is interlayer hybridization of Ta 5d_{z²} orbitals at vertically aligned star-of-David cluster centers. In the bulk L-stacking, SoD centers are laterally shifted, producing oblique interlayer coupling and a metallic band. At the surface, the A-interface bilayer places SoD centers directly above one another, and the resulting bonding–antibonding splitting opens the gap. The surface energy gain of ~20 meV per SoD unit for the A-interface bilayer over the bulk-terminated L surface drives the reconstruction. The ~0.4 eV gap is set by local bilayer hybridization, making it thickness-independent from 2L through bulk.

What would settle it

If the true effective U in 1T-TaSe₂ is close to the 0.76 eV crossover where the bulk ground state switches from L to AL stacking, the surface gap could have substantial Mott character mixed with the hybridization gap, undermining the claim that the surface is purely a band insulator. A direct experimental test would be to measure whether the ~0.4 eV gap at the surface is insensitive to perturbations that would strongly affect a Mott gap—such as magnetic field, doping, or dielectric environment—while leaving a band hybridization gap largely unchanged.

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Extended reading notes

Core claim

The insulating surface of 1T-TaSe₂ arises because the surface spontaneously reconstructs from the bulk-preferred single-layer CDW stacking to a bilayer stacking with vertically aligned star-of-David centers. Interlayer hybridization of Ta 5d_{z²} orbitals across this bilayer splits the half-filled band into bonding and antibonding states, opening a ~0.4 eV gap through a purely single-particle mechanism. This reconstructed surface is the thermodynamic ground state for all slab thicknesses from two to eight layers, and the calculated surface density of states quantitatively matches experimental tunneling spectra for both insulating and metallic domains.

Load-bearing premise

The entire argument that the surface gap is a band insulator rather than a Mott insulator rests on the effective on-site Coulomb repulsion U being sufficiently small (below ~0.76 eV). The paper sets U = 0 in its calculations, justified by the fact that the bulk L-stacking ground state is reproduced only below that threshold. But if the true effective U sits near the crossover, the gap could carry mixed band-and-Mott character rather than being purely single-particle hybridiz­

Editorial extensions

If this is right

  • The coexistence of metallic and insulating domains on 1T-TaSe₂ surfaces is explained by kinetic trapping of metastable bulk-stacking regions during cleaving or cooling, with an energy difference small enough (~20 meV/SoD) to permit coexistence but large enough to drive reconstruction.
  • Intermediate small-gap domains (~0.1–0.2 eV) reported experimentally may correspond to B- or M-interface terminations that produce shallow pseudogaps rather than full gaps.
  • CDW-driven surface reconstruction may be a general phenomenon in layered transition-metal dichalcogenides wherever interlayer CDW coupling is appreciable, suggesting surfaces of such materials should be treated as active reconstruction sites rather than passive bulk terminations.
  • Previous interpretations of insulating few-layer 1T-TaSe₂ as a dimensionality-driven Mott transition can be reinterpreted within the bilayer-reconstruction framework, since the same ~0.4 eV gap appears from the bilayer limit through bulk.
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Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

2 major / 5 minor

Summary. This manuscript uses DFT calculations to argue that the well-known insulating surface of bulk-metallic 1T-TaSe₂ arises not from a surface Mott insulator, but from a CDW stacking reconstruction: the surface energetically favors an A-interface bilayer (rather than the bulk-preferred L stacking), and interlayer hybridization of Ta 5d_{z²} orbitals opens a ~0.4 eV band gap without requiring on-site Coulomb repulsion. The authors show that the reconstructed surface is the thermodynamic ground state for 2–8 layer slabs, that the calculated PDOS quantitatively reproduces STS spectra for both insulating and metallic domains, and that the gap is thickness-independent from 2L to bulk. The work challenges a two-decade-old interpretation and provides a unified explanation for the coexistence of metallic and insulating surface domains.

Significance. The paper addresses a long-standing puzzle in the CDW community and proposes a concrete, falsifiable alternative to the surface Mott insulator picture. The multiple internal consistency checks are a notable strength: U=0 is constrained by the independent experimental fact that bulk 1T-TaSe₂ adopts L-stacking (crossover to AL at U≈0.76 eV, Fig. S3), the surface PDOS matches STS data without fitting (Figs. 2f, 4b), and the thickness independence from 2L to 8L serves as a clear diagnostic distinguishing band-insulator from Mott scenarios. The conceptual framework builds on the authors' prior work on 1T-TaS₂ (Ref. [39]), but the application to 1T-TaSe₂ is non-trivial because the bulk ground state is metallic (L) rather than insulating (AL), making the surface reconstruction a metal-to-band-insulator transition rather than a Mott-to-band-insulator transition. The concurrent ARPES studies (Refs. [10, 11]) reporting interlayer dimerization provide independent experimental support. The quantitative prediction-to-data agreement for both metallic and insulating domains within a single computational framework is a strong result.

major comments (2)
  1. Discussion, 'Role of electron correlations and the choice of U=0': The central claim that the surface gap is 'a band insulator requiring no on-site Coulomb repulsion' is demonstrated at U=0, and U=0 is justified by the constraint that bulk L-stacking requires U < 0.76 eV (Fig. S3). However, this constraint only sets an upper bound on U; it does not establish that U=0 is the correct value, nor does it show that the surface gap is insensitive to U within the allowed range (0 to 0.76 eV). The paper does not present the surface gap magnitude as a function of U. If the A-interface bilayer gap grows significantly with U (e.g., from 0.4 eV at U=0 to a larger value at U=0.5 eV), then the gap has substantial correlation-enhanced character even though the basic hybridization mechanism is present at U=0. The 'purely single-particle' framing would then be inaccurate; the gap would be a hybridization
  2. Figure 2d and Discussion, 'Metallic and insulating surface domains': The energy difference between the reconstructed LLLLLLA surface and the bulk-terminated LLLLLLL surface is ~20 meV/(√13×√13). The authors argue this is 'large enough to drive reconstruction but small enough to permit coexistence' of metallic and insulating domains. This argument is reasonable, but the paper does not discuss kinetic barriers or the role of the CDW transition itself. Since the surface reconstruction involves a lateral shift of the CDW stacking, it would be valuable to comment on whether the reconstruction is expected to occur during the CDW transition (cooling through T_CDW) or requires post-cleavage annealing. This is relevant to the experimental observation that both domain types are found on cleaved surfaces at low temperature. A brief discussion of the expected kinetics, even if qualitative, would be
minor comments (5)
  1. Introduction, paragraph 2: The statement 'A single layer of either material is a Mott insulator' is followed by references [16–19]. Given that the paper later argues against Mott physics at the surface, a brief clarification that this refers to the isolated monolayer limit (supported by Fig. S4) would improve readability.
  2. Figure 1f: The band structures for A, L, and AL stacking are shown with violet spectral weight, but the energy axis labels and the relationship to the Fermi level could be clearer. A horizontal line at E_F and explicit labeling of the gap region would help.
  3. Methods: The choice of different cutoff energies for bulk (323 eV) and surface (259 eV) calculations is noted but not justified. A brief comment on convergence testing for the surface calculations at 259 eV would be appropriate.
  4. Figure S4 caption: The monolayer ferromagnetic gap is described as 'Mott-like' with a peak-to-peak value of ~0.14 eV. Clarifying whether this refers to the band gap or the peak-to-peak separation in the density of states would be helpful, as these can differ.
  5. References [10] and [11] are cited as 'two recent ARPES studies independently support this picture.' Since these are very recent (2025) and directly relevant, a slightly more detailed comparison of their findings with the present calculations would strengthen the claim of independent experimental confirmation.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: DFT calculations are self-contained, U=0 is constrained by independent experimental bulk stacking, and STS comparison is prediction-to-data not a fit

full rationale

The paper's derivation chain is self-contained and does not exhibit circularity. (1) The choice of U=0 is justified by an independent experimental constraint — the bulk L-stacking ground state — not by the surface gap result itself. The U-dependent phase diagram (Fig. S3) shows the L→AL crossover at U≈0.76 eV, and since experiment unambiguously shows L-stacking, U must be below this threshold. This is an external constraint, not a self-referential definition. (2) The STS spectral comparison (Figs. 2f, 4b) is a prediction-to-data match: the calculated PDOS from first-principles DFT is compared against experimentally measured dI/dV spectra. No parameter is fitted to the STS data; the gap magnitude (~0.4 eV) and peak structure emerge from the DFT calculation. (3) The self-citation to Ref. [39] (Lee & Cho, Nat. Commun. 2023) provides the conceptual framework of CDW surface reconstruction, but the present calculations for 1T-TaSe₂ are independently performed: different material, different bulk ground state (L vs AL), different initial condition (metallic vs Mott-insulating surface). The prior work's findings on 1T-TaS₂ serve as motivation, not as a load-bearing premise that the present results reduce to. (4) The surface formation energy comparison (Fig. 2d) is computed from total energy differences between distinct stacking configurations — no circular definition. (5) The thickness independence (Fig. 4) is a genuine prediction confirmed by independent STS measurements at each thickness. The skeptic's concern about U-sensitivity of the surface gap is a correctness/robustness issue, not a circularity issue — the paper does not define the gap in terms of itself or fit a parameter to the quantity it claims to predict.

Assumptions & free parameters 0 free parameters · 3 assumptions · 0 invented entities

No new entities are postulated. The A-interface bilayer and L-stacking are structural configurations, not new physical entities.

assumptions (3)
  • domain assumption DFT with PBE functional and U=0 adequately describes the electronic structure of 1T-TaSe₂ near the Fermi level
    Invoked throughout the paper; justified by bulk stacking matching experiment and PDOS matching STS, but PBE is a mean-field approximation and the adequacy of U=0 for surface states is the central assumption.
  • domain assumption Tkatchenko-Scheffler van der Waals correction is appropriate for interlayer energetics in 1T-TaSe₂
    Used in all calculations (Methods section); affects the relative stability of L vs AL stacking which differs by only 8 meV/SoD in bulk.
  • domain assumption Spin-orbit coupling is negligible for electronic states near the Fermi level
    Stated in Methods, citing prior calculations on 1T-TaS₂ [20, 22]; not independently verified for 1T-TaSe₂.

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Pith. "Pith review of Surface-Reconstruction-Driven Insulating Behavior in Metallic Charge-Density-Wave 1T-TaSe$_{2}$." pith.science (2026). https://pith.science/paper/EYRSYRAA

@misc{pith2026260706995,
  author       = {Pith},
  title        = {Pith review of: Surface-Reconstruction-Driven Insulating Behavior in Metallic Charge-Density-Wave 1T-TaSe$_2$},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/EYRSYRAA}},
  note         = {Machine review of arXiv:2607.06995}
}
abstract

Bulk 1T-TaSe$_2$ is metallic, yet its surface consistently exhibits an insulating gap -- a dichotomy long attributed to a surface Mott insulator driven by enhanced electron correlations. Here, using density functional theory calculations, we show that this insulating surface instead originates from a charge-density-wave (CDW) stacking reconstruction. Whereas the bulk stabilizes a single-layer CDW stacking that supports metallic transport, the surface energetically favors a bilayer stacking, in which interlayer hybridization of Ta $5d_{z^2}$ orbitals opens a $\sim$0.4 eV gap -- a band insulator requiring no on-site Coulomb repulsion. This reconstruction is the thermodynamic ground state for slab thicknesses from two to eight layers, and the calculated surface density of states quantitatively reproduces scanning tunneling spectra for both insulating and metallic domains. Our results establish CDW surface reconstruction, rather than Mott physics, as the mechanism governing the surface electronic structure of 1T-TaSe$_2$ and provide a unified explanation for the experimentally observed coexistence of metallic and insulating domains.

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Works this paper leans on

46 extracted references · 46 canonical work pages

  1. [39]

    Lee and D

    S.-H. Lee and D. Cho, Charge density wave surface reconstruction in a van der waals layered material, Nat. Commun.14, 5735 (2023)

    work page 2023

  2. [1]

    F. J. Di Salvo, R. G. Maines, J. V . Waszczak, and R. E. Schwall, Preparation and properties of 1T- TaSe2, Solid State Commun.14, 497 (1974)

    work page 1974

  3. [2]

    J. A. Wilson and A. D. Yoffe, The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties, Adv. Phys.18, 193 (1969)

    work page 1969

  4. [3]

    Colonna, F

    S. Colonna, F. Ronci, A. Cricenti, L. Perfetti, H. Berger, and M. Grioni, Mott phase at the surface of 1T-TaSe2 observed by scanning tunneling microscopy, Phys. Rev. Lett.94, 036405 (2005)

    work page 2005

  5. [4]

    Y . Chen, W. Ruan, J. D. Cain, R. L. Lee, S. Kahn, C. Jia, A. Zettl, and M. F. Crommie, Observation of a multitude of correlated states at the surface of bulk 1T-TaSe2 crystals, Phys. Rev. B106, 075153 (2022)

    work page 2022

  6. [5]

    Zhang, Z

    W. Zhang, Z. Wu, K. Bu, Y . Fei, Y . Zheng, J. Gao, X. Luo, Z. Liu, Y . P. Sun, and Y . Yin, Reconciling the bulk metallic and surface insulating state in 1T-TaSe2, Phys. Rev. B105, 035110 (2022)

    work page 2022

  7. [6]

    N. Tian, Z. Huang, B. G. Jang, S. Guo, Y . J. Yan, J. Gao, Y . Yu, J. Hwang, C. Tang, M. Wang, X. Luo, Y . P. Sun, Z. Liu, D. L. Feng, X. Chen, S. K. Mo, M. Kim, Y . W. Son, D. Shen, W. Ruan, and Y . Zhang, Dimensionality-driven metal to Mott insulator transition in two-dimensional 1T-TaSe2, Natl. Sci. Rev. 11, nwad144 (2024)

    work page 2024

  8. [7]

    Perfetti, a

    L. Perfetti, a. Georges, S. Florens, S. Biermann, S. Mitrovic, H. Berger, Y . Tomm, H. H ¨ochst, and M. Grioni, Spectroscopic signatures of a bandwidth-controlled mott transition at the surface of 1T- TaSe2, Phys. Rev. Lett.90, 166401 (2003)

    work page 2003

Show all 46 references
  1. [8]

    C. J. Sayers, H. Hedayat, A. Ceraso, F. Museur, M. Cattelan, L. S. Hart, L. S. Farrar, S. Dal Conte, G. Cerullo, C. Dallera, E. Da Como, and E. Carpene, Coherent phonons and the interplay between charge density wave and Mott phases in 1T-TaSe2, Phys. Rev. B102, 161105 (2020)

    2020

  2. [9]

    Y . J. Ren, J. Z. Chen, Z. M. Xin, P. H. Yuan, Y . Zhu, Y . Ou, L. L. Meng, and Y . Zhang, Large variation of interlayer coupling and electron hopping in 1T-TaSe 2 resolved by angle-resolved photoemission spectroscopy, Phys. Rev. B112, 115123 (2025)

    2025

  3. [10]

    Straub, F

    M. Straub, F. Petocchi, C. Witteveen, F. B. Kugler, A. Hunter, Y . Alexanian, G. Gatti, S. Mandloi, C. Polley, G. Carbone, J. Osiecki, F. O. von Rohr, A. Georges, F. Baumberger, and A. Tamai, Nature of metallic and insulating domains in the charge-density-wave system 1T-TaSe2,...

    2025

  4. [11]

    Mignani, A

    N. Mignani, A. Crepaldi, L. Moreschini, A. Bostwick, C. Jozwiak, E. Rotenberg, S. Crampin, E. Da Como, and E. Carpene, Evidence of surface interlayer dimerization in the commensurate charge density wave phase of1t−tase 2, Phys. Rev. Lett.135, 256203 (2025)

    2025

  5. [12]

    Wilson, F

    J. Wilson, F. Di Salvo, and S. Mahajan, Charge-Density Waves in Metallic, Layered, Transition-Metal Dichalcogenides, Phys. Rev. Lett.32, 882 (1974)

    1974

  6. [13]

    Fazekas and E

    P. Fazekas and E. Tosatti, Electrical, structural and magnetic properties of pure and doped 1T-TaS 2, Philos. Mag. Part B39, 229 (1979)

    1979

  7. [14]

    Wilson, F

    J. Wilson, F. Di Salvo, and S. Mahajan, Charge-density waves and superlattices in the metallic layered transition metal dichalcogenides, Adv. Phys.24, 117 (1975)

    1975

  8. [15]

    Rossnagel, On the origin of charge-density waves in select layered transition-metal dichalco- genides., J

    K. Rossnagel, On the origin of charge-density waves in select layered transition-metal dichalco- genides., J. Phys.: Condens. Matter23, 213001 (2011)

    2011

  9. [16]

    H. Lin, W. Huang, K. Zhao, S. Qiao, Z. Liu, J. Wu, X. Chen, and S.-H. Ji, Scanning tunneling spec- troscopic study of monolayer 1T-TaS2 and 1T-TaSe2, Nano Res.13, 133 (2020)

    2020

  10. [17]

    Y . Chen, W. Ruan, M. Wu, S. Tang, H. Ryu, H. Z. Tsai, R. Lee, S. Kahn, F. Liou, C. Jia, O. R. Albertini, H. Xiong, T. Jia, Z. Liu, J. A. Sobota, A. Y . Liu, J. E. Moore, Z. X. Shen, S. G. Louie, S. K. Mo, and M. F. Crommie, Strong correlations and orbital texture in single-la...

    2020

  11. [18]

    Nakata, K

    Y . Nakata, K. Sugawara, A. Chainani, H. Oka, C. Bao, S. Zhou, P. Y . Chuang, C. M. Cheng, T. Kawakami, Y . Saruta, T. Fukumura, S. Zhou, T. Takahashi, and T. Sato, Robust charge-density wave strengthened by electron correlations in monolayer 1T-TaSe2 and 1T-NbSe2, Nat. Commun...

    2021

  12. [19]

    Vaˇno, M

    V . Vaˇno, M. Amini, S. C. Ganguli, G. Chen, J. L. Lado, S. Kezilebieke, and P. Liljeroth, Artificial heavy fermions in a van der Waals heterostructure, Nature599, 582 (2021)

    2021

  13. [20]

    Darancet, A

    P. Darancet, A. J. Millis, and C. A. Marianetti, Three-dimensional metallic and two-dimensional insu- lating behavior in octahedral tantalum dichalcogenides, Phys. Rev. B90, 045134 (2014)

    2014

  14. [21]

    Ritschel, J

    T. Ritschel, J. Trinckauf, K. Koepernik, B. B ¨uchner, M. v. Zimmermann, H. Berger, Y . I. Joe, P. Ab- bamonte, and J. Geck, Orbital textures and charge density waves in transition metal dichalcogenides, Nat. Phys.11, 328 (2015)

    2015

  15. [22]

    Ritschel, H

    T. Ritschel, H. Berger, and J. Geck, Stacking-driven gap formation in layered 1T-TaS 2, Phys. Rev. B 98, 195134 (2018). 10

    2018

  16. [23]

    S.-H. Lee, J. S. Goh, and D. Cho, Origin of the insulating phase and first-order metal-insulator transi- tion in 1T-TaS2, Phys. Rev. Lett.122, 106404 (2019)

    2019

  17. [24]

    Tanda, T

    S. Tanda, T. Sambongi, T. Tani, and S. Tanaka, X-Ray study of charge density wave structure in 1T- TaS2, J. Phys. Soc. Jpn.53, 476 (1984); K. Nakanishi and H. Shiba, Theory of three-dimensional orderings of charge-density waves in 1T-TaX2 (X: S, Se), J. Phys. Soc. Jpn.53, 1103 (1984)

    1984

  18. [25]

    Naito, H

    M. Naito, H. Nishihara, and S. Tanaka, Nuclear magnetic resonance and nuclear quadrupole resonance study of 181Ta in the commensurate charge density wave state of 1T-TaS2, J. Phys. Soc. Jpn.55, 2410 (1986)

    1986

  19. [26]

    Ganal, T

    P. Ganal, T. Butz, A. Lerf, M. Naito, and H. Nishihara, The 181Ta nuclear quadrupole interaction in the charge density wave phases of 1T-TaS2, Z. Naturforsch. A45, 439 (1990)

    1990

  20. [27]

    Ishiguro and H

    T. Ishiguro and H. Sato, Electron microscopy of phase transformations in 1T-TaS 2, Phys. Rev. B44, 2046 (1991)

  21. [28]

    von Witte, T

    G. von Witte, T. Kißlinger, J. G. Horstmann, K. Rossnagel, M. A. Schneider, C. Ropers, and L. Ham- mer, Surface structure and stacking of the commensurate( √ 13× √ 13)R13.9◦ charge density wave phase of 1T-TaS2(0001), Phys. Rev. B100, 155407 (2019)

    2019

  22. [29]

    Stahl, M

    Q. Stahl, M. Kusch, F. Heinsch, G. Garbarino, N. Kretzschmar, K. Hanff, K. Rossnagel, J. Geck, and T. Ritschel, Collapse of layer dimerization in the photo-induced hidden state of 1T-TaS 2, Nat. Commun.11, 1247 (2020)

    2020

  23. [30]

    Y . D. Wang, W. L. Yao, Z. M. Xin, T. T. Han, Z. G. Wang, L. Chen, C. Cai, Y . Li, and Y . Zhang, Band insulator to Mott insulator transition in 1T-TaS2, Nat. Commun.11, 4215 (2020)

    2020

  24. [31]

    D. E. Moncton, F. J. DiSalvo, J. D. Axe, L. J. Sham, and B. R. Patton, Charge-density wave stacking order in 1T-Ta1−xZrxSe2: Interlayer interactions and impurity (Zr) effects, Phys. Rev. B14, 3432 (1976)

    1976

  25. [32]

    Brouwer and F

    R. Brouwer and F. Jellinek, The low-temperature superstructures of 1T-TaSe2 and 2H-TaSe2, Physica B+C99, 51 (1980)

    1980

  26. [33]

    Naito, H

    M. Naito, H. Nishihara, and S. Tanaka, Nuclear magnetic resonance and nuclear quadrupole resonance study of 181Ta in the commensurate charge density wave state of 1T-TaSe2, J. Phys. Soc. Jpn.54, 3946 (1985)

    1985

  27. [34]

    G. A. Wiegers, J. L. de Boer, A. Meetsma, and S. van Smaalen, Domain structure and refinement of the triclinic superstructure of 1T-TaSe2 by single crystal X-ray diffraction, Z. Kristallogr.216, 45 (2001). 11

    2001

  28. [35]

    W. Wang, B. Zhao, X. Ming, and C. Si, Multiple quantum states induced in 1T-TaSe 2 by controlling the stacking order of charge density waves, Adv. Funct. Mater.33, 2214583 (2023)

    2023

  29. [36]

    C. J. Butler, M. Yoshida, T. Hanaguri, and Y . Iwasa, Mottness versus unit-cell doubling as the driver of the insulating state in 1T-TaS2, Nat. Commun.11, 2477 (2020)

    2020

  30. [37]

    Z. Wu, K. Bu, W. Zhang, Y . Fei, Y . Zheng, J. Gao, X. Luo, Z. Liu, Y .-P. Sun, and Y . Yin, Effect of stacking order on the electronic state of 1T-TaS2, Phys. Rev. B105, 035109 (2022)

    2022

  31. [38]

    Petocchi, C

    F. Petocchi, C. W. Nicholson, B. Salzmann, D. Pasquier, O. V . Yazyev, C. Monney, and P. Werner, Mott versus hybridization gap in the low-temperature phase of 1T-TaS2, Phys. Rev. Lett.129, 016402 (2022)

    2022

  32. [40]

    H. Yang, B. Lee, J. Bang, S. Kim, D. Wulferding, S.-H. Lee, and D. Cho, Origin of distinct insulating domains in the layered charge density wave material 1T-TaS2, Adv. Sci.11, 2401348 (2024)

    2024

  33. [41]

    Kresse and J

    G. Kresse and J. Furthm ¨uller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B54, 11169 (1996)

    1996

  34. [42]

    Kresse and D

    G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B59, 1758 (1999)

    1999

  35. [43]

    P. E. Bl ¨ochl, Projector augmented-wave method, Phys. Rev. B50, 17953 (1994)

    1994

  36. [44]

    J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett.77, 3865 (1996)

    1996

  37. [45]

    S. L. Dudarev, G. A. Botton, S. Y . Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study, Phys. Rev. B57, 1505 (1998)

    1998

  38. [46]

    Tkatchenko and M

    A. Tkatchenko and M. Scheffler, Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data, Phys. Rev. Lett.102, 073005 (2009). 12 −1.2 −0.9 −0.6 −0.3 0 0.3 0.6 Γ MK Γ A LH A Energy (eV) A stackingA stacking −1.2 −0.9 −0.6 −0....

    2009

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