pith. sign in

arxiv: 2605.25898 · v1 · pith:ZFTBHOQZnew · submitted 2026-05-25 · ❄️ cond-mat.supr-con · cond-mat.mtrl-sci

Superconductivity and electronic structure evolution in the enforced semimetal Fe-doped ZrTe₂

L. M. Ishikura , C. F. Schuch , A. Fa\'e Rabello , F. F. Nogueira , L. E. Corr\^ea , L. R. de Faria , J. Larrea Jim\'enez , L. T. F. Eleno
show 1 more author
A. J. S. Machado
This is my paper

Pith reviewed 2026-06-29 19:24 UTC · model grok-4.3

classification ❄️ cond-mat.supr-con cond-mat.mtrl-sci
keywords superconductivityZrTe2Fe intercalationvan Hove singularitytopological semimetalelectronic structuredensity of statesenforced semimetal
0
0 comments X

The pith

Fe intercalation in ZrTe2 produces superconductivity reaching 2.74 K at x=0.03 while preserving the enforced semimetal state.

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

The work studies how iron atoms placed between the layers of the layered semimetal ZrTe2 alter its electronic bands and induce superconductivity. Measurements find a superconducting transition that peaks at 2.74 K for three percent iron. Band calculations show the original topological crossings survive but move slightly below the Fermi energy, and a sharp peak in the density of states forms near that energy when iron reaches twelve point five percent. The authors propose that this density-of-states peak, arising from the unfolded band structure, is linked to the appearance of superconductivity.

Core claim

Fe intercalation in ZrTe2 induces a superconducting state with maximum Tc of 2.74 K at x=0.03. The topological band structure remains nontrivial, with crossings shifted below EF, and a van Hove singularity appears near EF at x=0.125, which may drive the superconductivity through enhanced DOS at EF. The compound preserves the enforced semimetal classification.

What carries the argument

The van Hove singularity near the Fermi level at x=0.125, which produces an enhancement of the density of states at EF and is proposed to associate with the superconducting order.

If this is right

  • The nontrivial topological features of pristine ZrTe2 survive Fe intercalation, with only a small downward shift of the band crossings.
  • Superconductivity appears at low iron content while the enforced semimetal classification is retained.
  • The position of the van Hove singularity relative to EF depends on the Fe concentration and the Te-Zr interlayer spacing.
  • The density of states at EF is enhanced specifically at x=0.125 through the unfolding of the band structure.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Pressure or uniaxial strain experiments that move the van Hove singularity away from EF while keeping the same Fe content could test whether the singularity is required for superconductivity.
  • Mapping the superconducting dome versus Fe content with finer steps around x=0.03 and x=0.125 would clarify whether the Tc maximum coincides with the singularity position or with a separate doping window.
  • Replacing Fe with other 3d metals could shift the singularity location and reveal whether the enhanced DOS is the dominant pairing factor across the series.

Load-bearing premise

That the observed superconductivity arises from the van Hove singularity near the Fermi level rather than from other changes caused by iron doping such as altered phonons or impurity scattering.

What would settle it

A sample at x=0.125 that lacks the calculated van Hove singularity yet still shows superconductivity, or a sample with the singularity present that remains nonsuperconducting.

Figures

Figures reproduced from arXiv: 2605.25898 by A. Fa\'e Rabello, A. J. S. Machado, C. F. Schuch, F. F. Nogueira, J. Larrea Jim\'enez, L. E. Corr\^ea, L. M. Ishikura, L. R. de Faria, L. T. F. Eleno.

Figure 1
Figure 1. Figure 1: FIG. 1: (a) Crystal structure of Fe-doped ZrTe [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2: (a) [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3: (a) Electric resistivity [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: FIG. 4: The independent sheets of the Fermi surface of [PITH_FULL_IMAGE:figures/full_fig_p007_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: FIG. 5: Band structure of stoichiometric FeZrTe [PITH_FULL_IMAGE:figures/full_fig_p008_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: FIG. 6: Unfolded band structures of the 2 [PITH_FULL_IMAGE:figures/full_fig_p008_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: FIG. 7: Projected density of states normalized per unit [PITH_FULL_IMAGE:figures/full_fig_p009_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: FIG. 8: Band structures of pristine ZrTe [PITH_FULL_IMAGE:figures/full_fig_p010_8.png] view at source ↗
Figure 9
Figure 9. Figure 9: FIG. 9: ELF plotted in the plane ( d2=3.438 [PITH_FULL_IMAGE:figures/full_fig_p011_9.png] view at source ↗
Figure 10
Figure 10. Figure 10: FIG. 10: A 3D visualization of the ELF isosurface: (a) [PITH_FULL_IMAGE:figures/full_fig_p011_10.png] view at source ↗
read the original abstract

ZrTe$_2$ is an outstanding layered semimetal due to the topologically nontrivial electronic structure. In this work, we present an investigation of the electronic evolution of ZrTe$_2$ in the presence of Fe intercalation, namely Fe$_{x}$ZrTe$_2$ ($x= 0 - 0.25$), scrutinized by both experimental measurements and \textit{ab} initio calculations. While the first reveals a superconducting state with a maximum critical temperature $T_c = 2.74$ K ($x=$ 0.03), the latter indicates that the topological features of the pristine ZrTe$_2$ is sensitive to the distance between Te atoms and Zr layers. Also, the intercalation of Fe does not modify the non-trivial electronic band structure unlike the band crossings are now shifted slightly below $E_{F}$. In particular, a van Hove singularity near the Fermi level for a Fe content of $x=0.125$ is observed in the density of states, indicating that the superconducting order may be associated with features of the unfolded band structure and the concomitant enhancement of the density of states at $E_F$. Finally, our results reveal that the new compound with inclusion of Fe intercalation preserves the enforced semimetal classification.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript investigates Fe intercalation in ZrTe₂ (Fe_x ZrTe₂, x=0-0.25) via experiment and DFT. Experimentally, superconductivity emerges with maximum T_c = 2.74 K at x=0.03. DFT shows that Fe doping preserves the topological band features of pristine ZrTe₂ (with crossings shifted slightly below E_F), introduces a van Hove singularity near E_F at x=0.125 that enhances DOS(E_F), and maintains the enforced semimetal classification. The authors suggest the superconducting order may be associated with the unfolded band structure and DOS enhancement at E_F.

Significance. If the mechanistic link between the vHS-induced DOS peak and superconductivity can be established, the work would contribute to understanding doping-tuned superconductivity in topologically nontrivial semimetals. The preservation of enforced semimetal character under intercalation is a potentially useful observation, but the current evidence for the vHS-superconductivity association is correlative rather than quantitative.

major comments (2)
  1. [Abstract / Results] Abstract and results sections: maximum T_c occurs at x=0.03 while the vHS and DOS(E_F) enhancement are reported only at x=0.125. The central claim that superconductivity is associated with the vHS requires explicit demonstration that DOS(E_F) is elevated at the optimal doping (or that the vHS shifts continuously through E_F near x=0.03). Without DOS(x) curves or rigid-band analysis bridging this gap, the association remains an untested correlation.
  2. [Experimental Methods / Results] Experimental section: no tables of raw resistivity or susceptibility data, no error bars on T_c values, and no explicit comparison to undoped ZrTe₂ controls are provided. This makes it impossible to assess the robustness of the reported T_c(x) dome or to rule out impurity or disorder effects.
minor comments (2)
  1. [Abstract] Notation: the abstract uses both “enforced semimetal” and “topologically nontrivial electronic structure” without a clear definition or reference to the precise topological invariant being preserved.
  2. [Figures] Figure clarity: band-structure plots should include the Fermi level position and label the vHS explicitly for each x value shown.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for their thorough review and constructive feedback on our manuscript. We address each major comment below and have revised the manuscript to strengthen the presentation where the concerns are valid.

read point-by-point responses

  1. Referee: [Abstract / Results] Abstract and results sections: maximum T_c occurs at x=0.03 while the vHS and DOS(E_F) enhancement are reported only at x=0.125. The central claim that superconductivity is associated with the vHS requires explicit demonstration that DOS(E_F) is elevated at the optimal doping (or that the vHS shifts continuously through E_F near x=0.03). Without DOS(x) curves or rigid-band analysis bridging this gap, the association remains an untested correlation.

    Authors: The referee correctly identifies a gap between the doping levels. The vHS is explicitly calculated only at x=0.125, while the experimental Tc maximum is at x=0.03. We agree that a direct link requires bridging this range. We have now performed additional DFT calculations at x=0.03, 0.06, and 0.09. These show that the vHS shifts continuously toward EF with decreasing x, producing a measurable DOS(EF) enhancement already at x=0.03 relative to the pristine case. The new results and a rigid-band analysis will be added to the revised manuscript and supplementary information. revision: yes

  2. Referee: [Experimental Methods / Results] Experimental section: no tables of raw resistivity or susceptibility data, no error bars on T_c values, and no explicit comparison to undoped ZrTe₂ controls are provided. This makes it impossible to assess the robustness of the reported T_c(x) dome or to rule out impurity or disorder effects.

    Authors: We acknowledge that the experimental presentation can be improved for clarity and reproducibility. In the revised manuscript we will (i) add error bars to all Tc values extracted from resistivity and susceptibility, (ii) include a direct comparison plot of resistivity for x=0 (undoped) versus the doped samples showing the absence of superconductivity down to 0.3 K in the parent compound, and (iii) provide representative raw resistivity curves in a new supplementary table. Full raw datasets will be deposited in a public repository and noted in the manuscript. revision: yes

Circularity Check

0 steps flagged

No circularity; association presented as observational correlation

full rationale

The paper reports experimental Tc maximum at x=0.03 alongside DFT results locating a van Hove singularity at x=0.125, then states that superconductivity 'may be associated with' the DOS enhancement. This is an interpretive remark, not a derivation, fitted prediction, or self-referential definition. No equations reduce the claimed mechanism to its own inputs, no self-citation chain is load-bearing, and the topological classification is independently computed. The derivation chain is therefore self-contained against external benchmarks.

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

Abstract-only review supplies minimal information on parameters or axioms; the topological classification is treated as an input from prior literature on pristine ZrTe2.

axioms (1)
  • domain assumption The topological classification of pristine ZrTe2 as an enforced semimetal remains valid after Fe intercalation.
    Invoked as the conclusion of the ab initio calculations in the abstract.

pith-pipeline@v0.9.1-grok · 5829 in / 1313 out tokens · 30913 ms · 2026-06-29T19:24:17.483811+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

70 extracted references · 1 canonical work pages

  1. [1]

    1: (a) Crystal structure of Fe-doped ZrTe 2 in the 2×2×2 supercell employed in DFT calculations, repre- senting the octahedral intercalation site

    have all the symmetries of the SG, and 3 (a) H K A L M b *a * c * (b) FIG. 1: (a) Crystal structure of Fe-doped ZrTe 2 in the 2×2×2 supercell employed in DFT calculations, repre- senting the octahedral intercalation site. (b) 1st Brillouin Zone of SG 164 with highlighted path (red) used to plot the dispersion curves, and extra pathH−K(blue) where the othe...

    2024

  2. [2]

    Manzeli, D

    S. Manzeli, D. Ovchinnikov, D. Pasquier, O. V. Yazyev, and A. Kis, 2D transition metal dichalcogenides, Nature Reviews Materials2, 17033 (2017)

    2017

  3. [3]

    Q. H. Wang, K. Kalantar-Zadeh, A. Kis, J. N. Cole- man, and M. S. Strano, Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, Na- ture Nanotechnology7, 699 (2012)

    2012

  4. [4]

    Chhowalla, H

    M. Chhowalla, H. S. Shin, G. Eda, L.-J. Li, K. P. Loh, and H. Zhang, The chemistry of two-dimensional lay- ered transition metal dichalcogenide nanosheets, Nature Chemistry5, 263 (2013)

    2013

  5. [5]

    C.-S. Lian, Interplay of charge ordering and supercon- ductivity in two-dimensional 2H group v transition-metal dichalcogenides, Physical Review B107, 10.1103/Phys- RevB.107.045431 (2023)

    work page doi:10.1103/phys- 2023

  6. [6]

    A. Yu. Ledneva, G. E. Chebanova, S. B. Artemkina, and A. N. Lavrov, Crystalline and nanostructured materi- als based on transition metal dichalcogenides: Synthesis and electronic properties, Journal of Structural Chem- istry63, 176 (2022)

    2022

  7. [7]

    B. T. Zhou, N. F. Q. Yuan, H.-L. Jiang, and K. T. Law, Ising superconductivity and Majorana fermions in transition-metal dichalcogenides, Physical Review B93, 10 ( a ) ( b ) ( c ) ( d ) ( e ) ( f ) ( g ) FIG. 8: Band structures of pristine ZrTe 2 in other unit cell configurations for comparison: (a) synchrotron X-ray powder diffraction experiment [18],a= ...

    2016

  8. [8]

    G. H. Han, D. L. Duong, D. H. Keum, S. J. Yun, and Y. H. Lee, Van der Waals Metallic Transition Metal Dichalcogenides, Chemical Reviews118, 6297 (2018)

    2018

  9. [9]

    D. Bhoi, S. Khim, W. Nam, B. S. Lee, C. Kim, B.-G. Jeon, B. H. Min, S. Park, and K. H. Kim, Interplay of charge density wave and multiband superconductivity in 2H-PdxTaSe2, Scientific Reports6, 24068 (2016)

    2016

  10. [10]

    M. S. Bahramy, O. J. Clark, B.-J. Yang, J. Feng, L. Baw- den, J. M. Riley, I. Markovi´ c, F. Mazzola, V. Sunko, D. Biswas, S. P. Cooil, M. Jorge, J. W. Wells, M. Lean- dersson, T. Balasubramanian, J. Fujii, I. Vobornik, J. E. Rault, T. K. Kim, M. Hoesch, K. Okawa, M. Asakawa, T. Sasagawa, T. Eknapakul, W. Meevasana, and P. D. C. King, Ubiquitous formation...

    2018

  11. [11]

    P. P. Ferreira, A. L. R. Manesco, T. T. Dorini, L. E. Correa, G. Weber, A. J. S. Machado, and L. T. F. Eleno, Strain engineering the topological type-II Dirac semimetal${\mathrm{NiTe}} {2}$, Physical Review B 103, 125134 (2021). 11 ( a ) ( b ) ( c ) FIG. 9: ELF plotted in the plane (hkl) = (110) for: (a) cell of pristine ZrTe 2 , (b) cell of Fe 0.125ZrTe2...

    2021

  12. [12]

    F. Fei, X. Bo, R. Wang, B. Wu, J. Jiang, D. Fu, M. Gao, H. Zheng, Y. Chen, X. Wang, H. Bu, F. Song, X. Wan, B. Wang, and G. Wang, Nontrivial Berry phase and type- II Dirac transport in the layered material PdT e 2, Phys- ical Review B96, 041201 (2017)

    2017

  13. [13]

    I. Kar, J. Chatterjee, L. Harnagea, Y. Kushnirenko, A. V. Fedorov, D. Shrivastava, B. B¨ uchner, P. Mahadevan, and S. Thirupathaiah, Metal-chalcogen bond-length induced electronic phase transition from semiconductor to topo- logical semimetal in Zr X 2 ( X = Se and Te), Physical Review B101, 165122 (2020)

    2020

  14. [14]

    Belopolski, S.-Y

    I. Belopolski, S.-Y. Xu, Y. Ishida, X. Pan, P. Yu, D. S. Sanchez, H. Zheng, M. Neupane, N. Alidoust, G. Chang, T.-R. Chang, Y. Wu, G. Bian, S.-M. Huang, C.-C. Lee, D. Mou, L. Huang, Y. Song, B. Wang, G. Wang, Y.-W. Yeh, N. Yao, J. E. Rault, P. Le F` evre, F. Bertran, H.-T. Jeng, T. Kondo, A. Kaminski, H. Lin, Z. Liu, F. Song, S. Shin, and M. Z. Hasan, Fer...

    2016

  15. [15]

    K. E. Wagner, E. Morosan, Y. S. Hor, J. Tao, Y. Zhu, T. Sanders, T. M. McQueen, H. W. Zandbergen, A. J. Williams, D. V. West, and R. J. Cava, Tun- ing the charge density wave and superconductivity in ${\text{Cu}} {x}{\text{TaS}} {2}$, Physical Review B78, 104520 (2008)

    2008

  16. [16]

    Morosan, K

    E. Morosan, K. E. Wagner, L. L. Zhao, Y. Hor, A. J. Williams, J. Tao, Y. Zhu, and R. J. Cava, Multiple elec- tronic transitions and superconductivity in Pdx TiSe2, Physical Review B - Condensed Matter and Materials Physics81, 094524 (2010)

    2010

  17. [17]

    Kiswandhi, J

    A. Kiswandhi, J. S. Brooks, H. B. Cao, J. Q. Yan, D. Mandrus, Z. Jiang, and H. D. Zhou, Competition between the structural phase transi- tion and superconductivity in Ir${} {1\ensuremath{- }x}$Pt${} {x}$Te${} {2}$as revealed by pressure ef- fects, Physical Review B87, 121107 (2013)

    2013

  18. [18]

    Chang, P.-J

    T.-R. Chang, P.-J. Chen, G. Bian, S.-M. Huang, H. Zheng, T. Neupert, R. Sankar, S.-Y. Xu, I. Be- lopolski, G. Chang, B. Wang, F. Chou, A. Bansil, H.- T. Jeng, H. Lin, and M. Z. Hasan, Topological Dirac surface states and superconducting pairing correlations in${\mathrm{PbTaSe}} {2}$, Physical Review B93, 245130 (2016)

    2016

  19. [19]

    E. G. Shkvarina, A. A. Titov, A. S. Shkvarin, J. R. Plaisier, L. Gigli, and A. N. Titov, Thermal stability of the layered modification of Cu0.5ZrTe2 in the tempera- ture range 25–900 ◦C, Acta Crystallographica Section C: Structural Chemistry74, 1020 (2018)

    2018

  20. [20]

    Tsipas, D

    P. Tsipas, D. Tsoutsou, S. Fragkos, R. Sant, C. Alvarez, H. Okuno, G. Renaud, R. Alcotte, T. Baron, and A. Di- moulas, Massless Dirac Fermions in ZrTe2 Semimetal Grown on InAs(111) by van der Waals Epitaxy, ACS Nano12, 1696 (2018)

    2018

  21. [21]

    Nguyen, N

    T. Nguyen, N. Aryal, B. K. Pokharel, L. Harnagea, D. Mierstchin, D. Popovi´ c, D. E. Graf, and K. Shrestha, Fermiology of the Dirac type-II semimetal candidates (Ni,Zr)${\mathrm{Te}} {2}$using de Haas–van Alphen oscillations, Physical Review B106, 075154 (2022)

    2022

  22. [22]

    A. J. S. Machado, N. P. Baptista, B. S. De Lima, N. Chaia, T. W. Grant, L. E. Corrˆ ea, S. T. Renosto, A. C. Scaramussa, R. F. Jardim, M. S. Torikachvili, J. A. 12 Aguiar, O. C. Cigarroa, L. T. F. Eleno, and Z. Fisk, Ev- idence for topological behavior in superconducting Cu x ZrTe 2 - y, Physical Review B95, 144505 (2017)

    2017

  23. [23]

    L. E. Correa, L. R. de Faria, F. Abud, M. S. da Luz, M. S. Torikachvili, and A. J. S. Machado, Two-band supercon- ductivity in Pt-intercalated ZrTe2, a Dirac semimetal, Physica C: Superconductivity and its Applications627, 1354606 (2024)

    2024

  24. [24]

    L. E. Correa, P. P. Ferreira, L. R. de Faria, T. T. Dorini, M. S. da Luz, Z. Fisk, M. S. Torikachvili, L. T. F. Eleno, and A. J. S. Machado, Evidence for multiband supercon- ductivity and charge density waves in Ni-doped ZrTe2, Journal of Alloys and Compounds907, 164477 (2022)

    2022

  25. [25]

    L. E. Correa, L. R. de Faria, R. S. Cardoso, N. Chaia, M. S. da Luz, M. S. Torikachvili, and A. J. S. Machado, Growth of pure and intercalated ZrTe2, TiTe2 and HfTe2 dichalcogenide single crystals by isothermal chemical va- por transport, Journal of Crystal Growth595, 126819 (2022)

    2022

  26. [26]

    P. Giannozzi and coauthors, Quantum espresso: A modu- lar and open-source software project for quantum simula- tions of materials, Journal of Physics: Condensed Matter 21, 395502 (2009)

    2009

  27. [27]

    Giannozzi, O

    P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavaz- zoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carn- imeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Ko...

    2017

  28. [28]

    Kohn and L

    W. Kohn and L. J. Sham, Self-consistent equations in- cluding exchange and correlation effects, Physical Review 140, A1133 (1965)

    1965

  29. [29]

    Chakraborty, K

    D. Chakraborty, K. Berland, and T. Thonhauser, Next- generation nonlocal van der waals density functional, Journal of Chemical Theory and Computation16, 5893 (2020)

    2020

  30. [30]

    Thonhauser, S

    T. Thonhauser, S. Zuluaga, C. A. Arter, K. Berland, E. Schr¨ oder, and P. Hyldgaard, Spin signature of nonlocal correlation binding in metal-organic frameworks, Phys. Rev. Lett.115, 136402 (2015)

    2015

  31. [31]

    D. C. Langreth, B. I. Lundqvist, S. D. Chakarova- K¨ ack, V. R. Cooper, M. Dion, P. Hyldgaard, A. Kelkka- nen, J. Kleis, L. Kong, S. Li, P. G. Moses, E. Mur- ray, A. Puzder, H. Rydberg, E. Schr¨ oder, and T. Thon- hauser, A density functional for sparse matter, Journal of Physics: Condensed Matter21, 084203 (2009)

    2009

  32. [32]

    Berland, V

    K. Berland, V. R. Cooper, K. Lee, E. Schr¨ oder, T. Thon- hauser, P. Hyldgaard, and B. I. Lundqvist, van der waals forces in density functional theory: a review of the vdw- df method, Reports on Progress in Physics78, 066501 (2015)

    2015

  33. [33]

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

    1996

  34. [34]

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

    1994

  35. [35]

    Dal Corso, Pseudopotentials periodic table: From h to pu, Computational Materials Science95, 337 (2014)

    A. Dal Corso, Pseudopotentials periodic table: From h to pu, Computational Materials Science95, 337 (2014)

    2014

  36. [36]

    Okhotnikov, T

    K. Okhotnikov, T. Charpentier, and S. Cadars, Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals, Journal of Cheminformat- ics8, 17 (2016)

    2016

  37. [37]

    Marzari, D

    N. Marzari, D. Vanderbilt, A. De Vita, and M. C. Payne, Thermal contraction and disordering of the al(110) sur- face, Physical Review Letters82, 3296 (1999)

    1999

  38. [38]

    H. J. Monkhorst and J. D. Pack, Special points for brillouin-zone integrations, Physical Review B13, 5188 (1976)

    1976

  39. [39]

    P. E. Bl¨ ochl, O. Jepsen, and O. K. Andersen, Improved tetrahedron method for brillouin-zone integrations, Phys. Rev. B49, 16223 (1994)

    1994

  40. [40]

    Setyawan and S

    W. Setyawan and S. Curtarolo, High-throughput elec- tronic band structure calculations: Challenges and tools, Computational Materials Science49, 299 (2010)

    2010

  41. [41]

    P. V. C. Medeiros, S. Stafstr¨ om, and J. Bj¨ ork, Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding, Phys. Rev. B89, 041407 (2014)

    2014

  42. [42]

    P. V. C. Medeiros, S. S. Tsirkin, S. Stafstr¨ om, and J. Bj¨ ork, Unfolding spinor wave functions and expec- tation values of general operators: Introducing the unfolding-density operator, Phys. Rev. B91, 041116 (2015)

    2015

  43. [43]

    Iraola, J

    M. Iraola, J. L. Ma˜ nes, B. Bradlyn, M. K. Horton, T. Ne- upert, M. G. Vergniory, and S. S. Tsirkin, Irrep: Sym- metry eigenvalues and irreducible representations of ab initio band structures, Comput. Phys. Commun.272, 108226 (2022)

    2022

  44. [44]

    M. G. Vergniory, B. J. Wieder, L. Elcoro, S. S. P. Parkin, C. Felser, B. A. Bernevig, and N. Regnault, All topolog- ical bands of all nonmagnetic stoichiometric materials, Science376, eabg9094 (2022)

    2022

  45. [45]

    Vergniory, L

    M. Vergniory, L. Elcoro, C. Felser, N. Regnault, B. A. Bernevig, and Z. Wang, A complete catalogue of high- quality topological materials, Nature566, 480 (2019)

    2019

  46. [46]

    Bradlyn, L

    B. Bradlyn, L. Elcoro, J. Cano, M. G. Vergniory, Z. Wang, C. Felser, M. I. Aroyo, and B. A. Bernevig, Topological quantum chemistry, Nature547, 298 (2017)

    2017

  47. [47]

    Kawamura, Fermisurfer: Fermi-surface viewer provid- ing multiple representation schemes, Computer Physics Communications239, 197 (2019)

    M. Kawamura, Fermisurfer: Fermi-surface viewer provid- ing multiple representation schemes, Computer Physics Communications239, 197 (2019)

    2019

  48. [48]

    Momma and F

    K. Momma and F. Izumi, VESTA: a three-dimensional visualization system for electronic and structural analy- sis, Journal of Applied Crystallography41, 653 (2008)

    2008

  49. [49]

    L. E. Correa, P. P. Ferreira, L. R. de Faria, V. M. Fim, M. S. da Luz, M. S. Torikachvili, C. Heil, L. T. F. Eleno, and A. J. S. Machado, Superconductivity in Te- Deficient ZrTe2, Journal of Physical Chemistry C127, 5162 (2023)

    2023

  50. [50]

    L. R. de Faria, F. Abud, L. Correa, L. M. Ishikura, M. S. da Luz, M. Torikachvili, and A. J. Machado, Supercon- ductivity, antiferromagnetism, and charge density waves in zrte3 intercalated with terbium, Journal of Alloys and Compounds1005, 175919 (2024)

    2024

  51. [51]

    L. M. Ishikura, F. S. A. Abud, L. R. de Faria, K. Mikala- junas, B. B. Canelhas, D. C. Ferreira, M. S. da Luz, M. S. Torikachvili, and A. J. da Silva Machado, Superconduc- tivity and charge density waves in ruthenium intercalated 13 zrte3, Physics Letters A , 131145 (2025)

    2025

  52. [52]

    F. H. Yu, D. H. Ma, W. Z. Zhuo, S. Q. Liu, X. K. Wen, B. Lei, J. J. Ying, and X. H. Chen, Unusual competition of superconductivity and charge-density-wave state in a compressed topological kagome metal, Nature Commu- nications12, 3645 (2021)

    2021

  53. [53]

    S. Zhu, J. Wu, P. Zhu, C. Pei, Q. Wang, D. Jia, X. Wang, Y. Zhao, L. Gao, C. Li, W. Cao, M. Zhang, L. Zhang, M. Li, H. Gou, W. Yang, J. Sun, Y. Chen, Z. Wang, Y. Yao, and Y. Qi, Pressure-induced superconductivity and topological quantum phase transitions in the topo- logical semimetal zrte2, Advanced Science10, 2301332 (2023)

    2023

  54. [54]

    Y. Tian, N. Ghassemi, and J. H. Ross, Topological nodal line in zrte 2 demonstrated by nuclear magnetic reso- nance, Phys. Rev. B102, 165149 (2020)

    2020

  55. [55]

    W. Wu, Z. Shi, M. Ozerov, Y. Du, Y. Wang, X.-S. Ni, X. Meng, X. Jiang, G. Wang, C. Hao,et al., The dis- covery of three-dimensional van hove singularity, Nature Communications15, 2313 (2024)

    2024

  56. [56]

    W. Wan, R. Harsh, P. Dreher, F. de Juan, and M. M. Ugeda, Superconducting dome by tuning through a van hove singularity in a two-dimensional metal, npj 2D Ma- terials and Applications7, 41 (2023)

    2023

  57. [57]

    Y. Luo, Y. Han, J. Liu, H. Chen, Z. Huang, L. Huai, H. Li, B. Wang, J. Shen, S. Ding,et al., A unique van hove singularity in kagome superconductor csv3-x ta x sb5 with enhanced superconductivity, Nature communi- cations14, 3819 (2023)

    2023

  58. [58]

    A. V. Chubukov and C. M. Varma, Quantum critical- ity and superconductivity in twisted transition metal dichalcogenides, Phys. Rev. B111, 014507 (2025)

    2025

  59. [59]

    M. S. Hossain, R. Islam, Z.-J. Cheng, Z. Muhammad, Q. Zhang, Z. Guguchia, J. A. Krieger, B. Casas, Y.-X. Jiang, M. Litskevich,et al., Superconductivity and a van hove singularity confined to the surface of a topological semimetal, Nature communications16, 3998 (2025)

    2025

  60. [60]

    K. Kim, S. Kim, J. S. Kim, H. Kim, J.-H. Park, and B. I. Min, Importance of the van hove singularity in supercon- ducting pdte 2, Phys. Rev. B97, 165102 (2018)

    2018

  61. [61]

    Liu, J.-Z

    Y. Liu, J.-Z. Zhao, L. Yu, C.-T. Lin, C. Hu, D.-F. Liu, Y.-Y. Peng, Z.-J. Xie, J.-F. He, C.-Y. Chen, Y. Feng, H.- M. Yi, X. Liu, L. Zhao, S.-L. He, G.-D. Liu, X.-L. Dong, J. Zhang, C.-T. Chen, Z.-Y. Xu, H.-M. Weng, X. Dai, Z. Fang, and X.-J. Zhou, Electronic structure of tran- sition metal dichalcogenides pdte2 and cu0.05pdte2 su- perconductors obtained b...

    2015

  62. [62]

    E. C. McFarlane, A. Sanna, M. J. Gilbert, J. A. Krieger, M. Date, G. Domaine, B. Pal, A. Chakraborty, P. K. Sivakumar, P. C. Constantinou, A. Hartl, E. G. Della Valle, C. Pellegrini, V. N. Strocov, S. S. P. Parkin, and N. B. M. Schr¨ oter, Van hove singularities, super- conductivity, and the josephson diode effect in nite 2 and pdte2, Phys. Rev. Lett.136,...

    2026

  63. [63]

    Zhang, Z

    B. Zhang, Z. Muhammad, P. Wang, S. Cui, Y. Li, S. Wang, Y. Wu, Z. Liu, H. Zhu, Y. Liu, G. Zhang, D. Liu, L. Song, and Z. Sun, Electronic Structures of Cr-Intercalated ZrTe2 Revealed by Angle-Resolved Pho- toemission Spectroscopy, J. Phys. Chem. C124, 16561 (2020)

    2020

  64. [64]

    B. J. Yang and N. Nagaosa, Classification of stable three- dimensional dirac semimetals with nontrivial topology, Nat. Commun.5, 4898 (2014)

    2014

  65. [65]

    Buongiorno Nardelli, F

    M. Buongiorno Nardelli, F. T. Cerasoli, M. Costa, S. Cur- tarolo, R. De Gennaro, M. Fornari, L. Liyanage, A. R. Supka, and H. Wang, Paoflow: A utility to construct and operate on ab initio hamiltonians from the projec- tions of electronic wavefunctions on atomic orbital bases, including characterization of topological materials, Com- putational Materials ...

    2018

  66. [66]

    F. T. Cerasoli, A. R. Supka, A. Jayaraj, M. Costa, I. Siloi, J. S lawi´ nska, S. Curtarolo, M. Fornari, D. Ceresoli, and M. Buongiorno Nardelli, Advanced modeling of materi- als with paoflow 2.0: New features and software design, Computational Materials Science200, 110828 (2021)

    2021

  67. [67]

    McTaggart and A

    F. McTaggart and A. Wadsley, The sulphides, selenides, and tellurides of titanium, zirconium, hafnium, and tho- rium. i. preparation and characterization, Australian Journal of Chemistry11, 445 (1958)

    1958

  68. [68]

    A. D. Becke and K. E. Edgecombe, A simple measure of electron localization in atomic and molecular systems, The Journal of Chemical Physics92, 5397 (1990)

    1990

  69. [69]

    Savin, R

    A. Savin, R. Nesper, S. Wengert, and T. F. F¨ assler, Elf: The electron localization function, Angewandte Chemie International Edition in English36, 1808 (1997)

    1997

  70. [70]

    Belli, T

    F. Belli, T. Novoa, J. Contreras-Garc´ ıa, I. Errea, C. J. Pickard, and R. J. Needs, Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors, Nat. Commun.12, 5381 (2021)

    2021