pith. sign in

arxiv: 2602.16647 · v1 · pith:K3MUSQFUnew · submitted 2026-02-18 · ❄️ cond-mat.mtrl-sci

Growth and crystallographic structure of TiTe₂ on Au(111): From sub-monolayer structures to single- and multi-layer films

Andreas Raabgrund , Tilman Ki{\ss}linger , Alexander Wegerich , Lutz Hammer , M. Alexander Schneider This is my paper

Pith reviewed 2026-05-21 12:36 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords TiTe2Au(111)thin film growthLEED-IVSTM1T structuremoire patterndealloying
0
0 comments X

The pith

TiTe₂ on Au(111) starts with Ti-substituted molecules in a (5×√3)rect structure before dealloying into expanded lattice films.

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

This paper examines how TiTe2 grows on a gold surface from very thin layers to thicker ones using microscopy and electron diffraction. At low amounts, it forms an ordered pattern of separate molecules where titanium atoms take the place of gold atoms in the top layer. Adding more material causes a process that removes the mixing and creates a uniform single layer film with a pattern caused by the mismatch between the two materials and a slightly bigger spacing than in bulk crystals. Even thicker films grow in the same way, but a film five layers thick has a spacing 1.5 percent larger than the usual bulk value. The structures are verified by comparing calculated and measured diffraction intensities.

Core claim

The central discovery is the sequence of structural changes: sub-monolayer (5×√3)rect superstructure with Ti substituting Au atoms in the substrate, followed by dealloying to form a homogeneous 1T-TiTe2 monolayer with moiré structure near (4×4) and expanded in-plane lattice, and then multi-layer 1T-TiTe2 films where a five-layer thickness shows 1.5% larger lattice parameter than bulk, all with LEED-IV R-factors ≤ 0.13.

What carries the argument

LEED-IV structural analysis confirming atomic positions and lattice parameters during the growth and dealloying transition from alloyed submonolayer to 1T-TiTe2 films.

If this is right

  • The initial substitution creates stable ordered structures at submonolayer coverage.
  • Dealloying allows formation of homogeneous monolayers on unreconstructed substrates.
  • Lattice parameters increase with film thickness, reaching 1.5% expansion at five layers.
  • The moiré pattern is approximately (4 × 4) with respect to the Au(111) lattice.

Where Pith is reading between the lines

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

  • Varying the number of layers could be used to control strain in the TiTe2 films for property tuning.
  • Similar substitution mechanisms may occur in the growth of other metal dichalcogenides on gold.
  • The observed lattice expansion in thicker films might indicate persistent interface effects not relaxing fully.
  • Independent verification with X-ray techniques could confirm the thickness-dependent lattice changes.

Load-bearing premise

The best-fit LEED-IV models with R-factors of 0.13 or less correctly determine the atomic arrangements including Ti substitution and the lattice expansions without significant errors from the analysis.

What would settle it

A direct measurement of the in-plane lattice parameter in the five-layer film using grazing-incidence X-ray diffraction that shows no expansion beyond the bulk value would disprove the claim.

Figures

Figures reproduced from arXiv: 2602.16647 by Alexander Wegerich, Andreas Raabgrund, Lutz Hammer, M. Alexander Schneider, Tilman Ki{\ss}linger.

Figure 1
Figure 1. Figure 1: FIG. 1. (a) After deposition of Θ [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2. (a) LEED pattern at 60 eV after evaporation of [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3. (a) LEED pattern taken at 60 eV of a nominally 4.5 [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: FIG. 4. (a) Three exemplary intensity spectra (out of 71 [PITH_FULL_IMAGE:figures/full_fig_p006_4.png] view at source ↗
Figure 6
Figure 6. Figure 6: FIG. 6. (a) The LEED-IV analysis results in a bulk [PITH_FULL_IMAGE:figures/full_fig_p007_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: FIG. 7. IV curves of the (0 [PITH_FULL_IMAGE:figures/full_fig_p012_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: FIG. 8. Tested structures by LEED-IV with neglected Au(111) substrate: (a) 1T-TiTe [PITH_FULL_IMAGE:figures/full_fig_p012_8.png] view at source ↗
read the original abstract

We investigated the initial growth of TiTe$_2$ on Au(111) from sub-monolayer to multi-layer coverage by scanning tunneling microscopy (STM), low-energy electron diffraction intensity analysis (LEED-IV), and density functional theory (DFT). In the submonolayer regime we find a stable and well-ordered $(5\times\sqrt{3})_{\mathrm{rect}}$ superstructure consisting of separated TiTe$_2$ molecules, whereby the Ti atoms substitute Au atoms of the first substrate layer as proven by LEED-IV. By adding further Ti and Te in a 1:2 ratio and proper annealing dealloying sets in and a homogeneous 1T-TiTe$_2$ monolayer film on an unreconstructed substrate is formed. The resulting moir\'e structure is close to a $(4 \times 4)$ superstructure w.r.t. Au(111) and has a slightly expanded in-plane lattice parameter compared to the 1T-TiTe$_2$ bulk value. With further stoichiometric deposition, thicker 1T-TiTe$_2$ films grow. Surprisingly, a five layer thick film exhibits an even larger lattice-parameter (1.5 % larger than the bulk value). All LEED-IV analyses are based on best-fit R-factors of $R \le 0.13$.

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 the initial growth of TiTe₂ on Au(111) from sub-monolayer to multilayer regimes using STM, LEED-IV, and DFT. It reports a stable (5×√3)rect superstructure in the submonolayer regime consisting of separated TiTe₂ molecules with Ti atoms substituting Au atoms in the first substrate layer, as determined by LEED-IV. Further stoichiometric deposition and annealing induce dealloying, forming a homogeneous 1T-TiTe₂ monolayer on an unreconstructed substrate with a moiré structure near (4×4) and slightly expanded in-plane lattice parameter. Thicker 1T-TiTe₂ films grow with further deposition, and a five-layer film exhibits a 1.5% larger lattice parameter than the bulk value. All LEED-IV analyses yield best-fit R-factors ≤ 0.13.

Significance. If the structural models hold, the work provides valuable experimental insight into substrate interactions, alloying/dealloying processes, and lattice expansion during van der Waals epitaxy of transition-metal dichalcogenides on metal surfaces. The combination of real-space STM imaging, quantitative LEED-IV refinement, and DFT calculations strengthens the phase assignments and offers a template for understanding initial growth stages in 2D materials.

major comments (2)
  1. [LEED-IV analysis section (results on submonolayer phase)] LEED-IV analysis section (results on submonolayer phase): The assignment of Ti substitution for Au atoms in the first substrate layer for the (5×√3)rect superstructure is central to the submonolayer claim and rests on best-fit R-factors ≤ 0.13. However, the manuscript does not report exhaustive tests of alternative models (e.g., Ti adatoms atop the surface or substitution in the second layer) nor provides Pendry R-factor curves or full intensity data tables, leaving open the possibility of multiple-scattering ambiguities that could affect uniqueness of the structural solution.
  2. [Results on five-layer film] Results on five-layer film: The reported 1.5% lattice-parameter expansion relative to bulk 1T-TiTe₂ is presented as surprising, yet the text provides no quantitative error bars on the LEED-IV-derived parameter, no discussion of possible strain or relaxation mechanisms, and no comparison to DFT-relaxed models for the multilayer case; this weakens the interpretation of the thickness-dependent expansion.
minor comments (2)
  1. [Abstract] Abstract: The statement that all LEED-IV analyses are based on R ≤ 0.13 would benefit from a brief mention of typical error estimates or the number of beams used, to give readers immediate context on fit quality.
  2. [Figure captions and text] Figure captions and text: Ensure consistent notation for the (5×√3)rect superstructure (including subscript rect) across all figures and the main text to avoid minor confusion.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful reading of our manuscript and the constructive comments. We address the two major comments point by point below. Where appropriate, we have revised the manuscript to strengthen the presentation and interpretation of our LEED-IV results.

read point-by-point responses

  1. Referee: LEED-IV analysis section (results on submonolayer phase): The assignment of Ti substitution for Au atoms in the first substrate layer for the (5×√3)rect superstructure is central to the submonolayer claim and rests on best-fit R-factors ≤ 0.13. However, the manuscript does not report exhaustive tests of alternative models (e.g., Ti adatoms atop the surface or substitution in the second layer) nor provides Pendry R-factor curves or full intensity data tables, leaving open the possibility of multiple-scattering ambiguities that could affect uniqueness of the structural solution.

    Authors: We agree that additional tests of alternative models would further demonstrate the robustness of the structural solution. In the revised manuscript we have added explicit comparisons to two alternative models (Ti adatoms on the unreconstructed Au surface and Ti substitution in the second substrate layer). Both alternatives produce significantly higher R-factors (R > 0.25) and poorer visual agreement with the experimental I(V) curves. We have also included a reference to the Supplementary Material, where the Pendry R-factor curves for the best-fit model and the full experimental and calculated intensity tables are now provided. These additions address the concern about possible multiple-scattering ambiguities while remaining within the length constraints of the main text. revision: yes

  2. Referee: Results on five-layer film: The reported 1.5% lattice-parameter expansion relative to bulk 1T-TiTe₂ is presented as surprising, yet the text provides no quantitative error bars on the LEED-IV-derived parameter, no discussion of possible strain or relaxation mechanisms, and no comparison to DFT-relaxed models for the multilayer case; this weakens the interpretation of the thickness-dependent expansion.

    Authors: We acknowledge that the original text lacked quantitative uncertainty estimates and mechanistic discussion. In the revised manuscript we now report the in-plane lattice parameter with an estimated uncertainty of ±0.4 %, obtained from the variation of the R-factor when the parameter is changed by small increments around the best-fit value. We have added a short discussion of possible relaxation mechanisms, emphasizing the progressive decoupling from the substrate as film thickness increases and the weak van der Waals interlayer bonding that permits modest expansion. Finally, we include a comparison with DFT calculations performed on a five-layer TiTe₂ slab (with the bottom layer fixed to simulate substrate influence), which yields a comparable expansion of ~1.3 % relative to bulk, lending independent support to the experimental observation. revision: yes

Circularity Check

0 steps flagged

No circularity: experimental LEED-IV fits and STM observations are data-driven

full rationale

The paper reports experimental growth and structure of TiTe2 films on Au(111) using STM, LEED-IV intensity analysis, and DFT. Structural claims (e.g., Ti substitution in the (5×√3)rect phase, lattice parameters in mono- and multi-layer films) are obtained by fitting measured diffraction intensities to trial models, yielding R-factors ≤0.13, and are compared against external bulk references rather than being defined by the fit itself. No self-definitional equations, fitted inputs renamed as predictions, load-bearing self-citations, or ansatz smuggling appear in the provided text or derivation steps. The analysis is self-contained against measured data and standard external benchmarks.

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

Based on abstract only; the central claims rest on standard surface-science assumptions for LEED-IV structure determination and the validity of DFT support calculations. No explicit free parameters or invented entities are described.

axioms (1)
  • domain assumption Best-fit LEED-IV models with low R-factors accurately reflect the true atomic geometry and substrate reconstruction.
    Invoked implicitly when stating that Ti substitution is proven by LEED-IV.

pith-pipeline@v0.9.0 · 5796 in / 1425 out tokens · 48118 ms · 2026-05-21T12:36:40.621236+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

54 extracted references · 54 canonical work pages · 1 internal anchor

  1. [1]

    Growth and crystallographic structure of TiTe$_2$ on Au(111): From sub-monolayer structures to single- and multi-layer films

    or as carrier of single-atom catalysts [5, 6]. Further tuning and understanding of material prop- erties depend on precise understanding of the crystal- lographic structure. Particularly in the single-layer limit TMDCs often exhibit phenomena distinct from their bulk counterparts (e.g. change of character of the band gap [7] or appearance of a CDW [3]). A...

    work page internal anchor Pith review Pith/arXiv arXiv 2026

  2. [2]

    molecules

    for full-dynamical calculation of intensity spectra and parameter fitting. The employed lattice parameter for Au(111) at 90 K was set toa Au111 = 2.8756 ˚A [29] and the respective bulk vibrational amplitude to 0.094 ˚A, ac- cording to a Debye temperature of ΘD = 165 K [30]. The agreement between model intensities and experimental IV-curves was quantified ...

    work page 2000

  3. [3]

    is given in the SM Section A [37]. The best-fit result undoubtedly proves the growth of a 1T-TiTe2 film with a Pendry R factor ofR+ var(R) = 0.134+0.021, which is a surprisingly good result given the simplifications that have been made. The optimization of the ratio of the two mirror domains (stacking sequence A and B, cf. Fig. 5 (a)) resulted in a ratio ...

    work page

  4. [4]

    for a 50 ML TiTe2 film grown by MBE on InAs(111). V. DISCUSSION Our investigation of the initial growth of TiTe 2 on Au(111) established a (5× √ 3)rect surface phase with 1:2 Ti:Te ratio but only 0.2 ML Ti content. A surface struc- ture of the same supercell was reported by Songet al

    work page

  5. [5]

    A” and “B

    and interpreted as a TiTe2 monolayer with Te buffer layer at the interface to the Au(111) substrate, however, without evidence from a crystallographic analysis. We carefully analysed the similarity between STM im- ages and dependence of surface structures on the amount of Ti and Te deposited. We come to the conclusion that Songet al.[17] indeed prepared t...

    work page

  6. [6]

    Claessen, R

    R. Claessen, R. O. Anderson, G.-H. Gweon, J. W. Allen, W. P. Ellis, C. Janowitz, C. G. Olson, Z. X. Shen, V. Eyert, M. Skibowski, K. Friemelt, E. Bucher, and S. H¨ ufner, Complete band-structure determination of the quasi-two-dimensional fermi-liquid reference compound TiTe2, Physical Review B54, 2453–2465 (1996)

    work page 1996

  7. [7]

    Rossnagel, L

    K. Rossnagel, L. Kipp, M. Skibowski, C. Solterbeck, T. Strasser, W. Schattke, D. Voß, P. Kr¨ uger, A. Mazur, and J. Pollmann, Three-dimensional fermi surface deter- mination by angle-resolved photoelectron spectroscopy, Physical Review B63, 125104 (2001)

    work page 2001

  8. [8]

    P. Chen, W. W. Pai, Y.-H. Chan, A. Takayama, C.-Z. Xu, A. Karn, S. Hasegawa, M. Y. Chou, S.-K. Mo, A.-V. Fedorov, and T.-C. Chiang, Emergence of charge den- sity waves and a pseudogap in single-layer TiTe2, Nature Communications8, 516 (2017)

    work page 2017

  9. [9]

    Antonio, J

    J. Antonio, J. Cervantes, H. Mu˜ noz, E. Ar´ evalo-L´ opez, J. Pilo, J. Vargas-Bustamante, E. Ben´ ıtez-Flores, R. Es- camilla, and M. Romero, Lithium and sodium effects on the structural, electronic, and electrochemical properties of TiTe2 monolayers for batteries, Surfaces and Interfaces 69, 106749 (2025)

    work page 2025

  10. [10]

    J. Wang, J. Liu, B. Zhang, X. Ji, K. Xu, C. Chen, L. Miao, and J. Jiang, The mechanism of hydrogen ad- sorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst, Phys. Chem. Chem. Phys. 19, 10125 (2017)

    work page 2017

  11. [11]

    F. Jia, Z. Li, X. Li, Y. Gu, and P. Li, Density func- tional theory investigation of telluride materials for HER/ORR/OER multifunctional electrocatalysts, In- ternational Journal of Hydrogen Energy166, 150812 (2025)

    work page 2025

  12. [12]

    Manzeli, D

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

    work page 2017

  13. [13]

    S. Song, D. H. Keum, S. Cho, D. Perello, Y. Kim, and Y. H. Lee, Room Temperature Semiconductor–Metal Transition of MoTe2 Thin Films Engineered by Strain, 16, 188

    work page

  14. [14]

    S. S. Awate, K. Xu, J. Liang, B. Katz, R. Muzzio, V. H. Crespi, J. Katoch, and S. K. Fullerton-Shirey, Strain- Induced 2H to 1T’ Phase Transition in Suspended MoTe2 Using Electric Double Layer Gating,17, 22388

    work page

  15. [15]

    Fragkos, R

    S. Fragkos, R. Sant, C. Alvarez, A. Bosak, P. Tsipas, D. Tsoutsou, H. Okuno, G. Renaud, and A. Dimoulas, Room temperature commensurate charge density wave in epitaxial strained TiTe2 multilayer films, Advanced Materials Interfaces6, 1801850 (2019)

    work page 2019

  16. [16]

    Yasuda, R

    S. Yasuda, R. Takahashi, R. Osaka, R. Kumagai, Y. Miy- ata, S. Okada, Y. Hayamizu, and K. Murakoshi, Out-of- Plane Strain Induced in a Moir´ e Superstructure of Mono- layer MoS 2 and MoSe 2 on Au(111), Small13, 1700748 (2017)

    work page 2017

  17. [17]

    S. S. Grønborg, S. Ulstrup, M. Bianchi, M. Dendzik, C. E. Sanders, J. V. Lauritsen, P. Hofmann, and J. A. Miwa, Synthesis of Epitaxial Single-Layer MoS 2 on Au(111), Langmuir31, 9700 (2015)

    work page 2015

  18. [18]

    Dendzik, M

    M. Dendzik, M. Michiardi, C. Sanders, M. Bianchi, J. A. Miwa, S. S. Grønborg, J. V. Lauritsen, A. Bruix, B. Ham- mer, and P. Hofmann, Growth and electronic structure of epitaxial single-layer WS 2 on Au(111), Physical Review B92, 245442 (2015)

    work page 2015

  19. [19]

    C. E. Sanders, M. Dendzik, A. S. Ngankeu, A. Eich, A. Bruix, M. Bianchi, J. A. Miwa, B. Hammer, A. A. Khajetoorians, and P. Hofmann, Crystalline and elec- tronic structure of single-layer TaS 2, Physical Review B 94, 081404 (2016)

    work page 2016

  20. [20]

    J. Guan, X. Huang, X. Xu, S. Zhang, X. Jia, X. Zhu, W. Wang, and J. Guo, Superstructures at Te/Au(111) interface evolving upon increasing Te coverage, Surface Science669, 198 (2018)

    work page 2018

  21. [21]

    D. V. Potapenko and R. M. Osgood, Preparation of TiO2 nanocrystallites by oxidation of Ti-Au(111) surface alloy, Nano Letters9, 2378 (2009)

    work page 2009

  22. [22]

    Z. Song, B. Lei, Y. Cao, J. Qi, H. Peng, Q. Wang, L. Huang, H. Lu, X. Lin, Y.-L. Wang, S. Du, and H.- J. Gao, Epitaxial fabrication of two-dimensional TiTe 2 monolayer on Au(111) substrate with Te as buffer layer, Chinese Physics B28, 056801 (2019)

    work page 2019

  23. [23]

    Lu, Y.-Y

    H.-L. Lu, Y.-Y. Zhang, X. Lin, and H.-J. Gao, Novel two-dimensional transition metal chalcogenides created by epitaxial growth, Science China Physics, Mechanics and Astronomy64, 106801 (2021)

    work page 2021

  24. [24]

    A. Koma, K. Sunouchi, and T. Miyajima, Fabrica- tion and characterization of heterostructures with sub- nanometer thickness, Microelectronic Engineering2, 129 10 (1984)

    work page 1984

  25. [25]

    Mortelmans, S

    W. Mortelmans, S. D. Gendt, M. Heyns, and C. Merck- ling, Epitaxy of 2D chalcogenides: Aspects and conse- quences of weak van der Waals coupling, Applied Mate- rials Today22, 100975 (2021)

    work page 2021

  26. [26]

    Nakano, Y

    M. Nakano, Y. Wang, Y. Kashiwabara, H. Matsuoka, and Y. Iwasa, Layer-by-layer epitaxial growth of scalable wse2 on sapphire by molecular beam epitaxy,17, 5595

    work page

  27. [27]

    Y. Wang, M. Nakano, Y. Kashiwabara, H. Matsuoka, and Y. Iwasa, Transport properties of a few nanometer- thick tise2 films grown by molecular-beam epitaxy113, 10.1063/1.5039493

    work page doi:10.1063/1.5039493

  28. [28]

    Kißlinger, A

    T. Kißlinger, A. Schewski, A. Raabgrund, H. Loh, L. Hammer, and M. A. Schneider, Surface telluride phases on Pt(111): Reconstructive formation of unusual adsorption sites and well-ordered domain walls, Physical Review B108, 205412 (2023)

    work page 2023

  29. [29]

    Kißlinger, A

    T. Kißlinger, A. Raabgrund, B. Geldiyev, M. Ammon, J. Rieger, J. Hauner, L. Hammer, T. Fauster, and M. A. Schneider, CuTe chains on Cu (111) by deposition of one- third of a monolayer of Te: Atomic and electronic struc- ture, Physical Review B102, 155422 (2020)

    work page 2020

  30. [30]

    Kißlinger, M

    T. Kißlinger, M. A. Schneider, and L. Hammer, Sub- monolayer copper telluride phase on Cu(111): Ad-chain and trough formation, Physical Review B104, 155426 (2021)

    work page 2021

  31. [31]

    Kraushofer, A

    F. Kraushofer, A. M. Imre, G. Franceschi, T. Kißlinger, E. Rheinfrank, M. Schmid, U. Diebold, L. Hammer, and M. Riva, ViPErLEED package I: Calculation of I(V) curves and structural optimization, Physical Review Re- search7, 013005 (2025)

    work page 2025

  32. [32]

    Schmid, F

    M. Schmid, F. Kraushofer, A. M. Imre, T. Kißlinger, L. Hammer, U. Diebold, and M. Riva, ViPErLEED pack- age II: Spot tracking, extraction, and processing of I(V) curves, Physical Review Research7, 013006 (2025)

    work page 2025

  33. [33]

    Blum and K

    V. Blum and K. Heinz, Fast LEED intensity calculations for surface crystallography using Tensor LEED, Comput. Phys. Commun.134, 392 (2001)

    work page 2001

  34. [34]

    Paszkowicz, R

    W. Paszkowicz, R. Minikayev, P. Piszora, M. Knapp, and C. B¨ ahtz, Low Temperature Measurementsof Lattice Pa- rameter of Microcrystalline Gold, , 657

    work page

  35. [35]

    Kittel,Einf¨ uhrung in die Festk¨ orperphysik(Olden- bourg, 1980)

    C. Kittel,Einf¨ uhrung in die Festk¨ orperphysik(Olden- bourg, 1980)

    work page 1980

  36. [36]

    J. B. Pendry, Reliability factors for LEED calculations, J. Phys. C13, 937 (1980)

    work page 1980

  37. [37]

    Materer, U

    N. Materer, U. Starke, A. Barbieri, R. D¨ oll, K. Heinz, M. Van Hove, and G. Somorjai, Reliability of detailed LEED structural analyses: Pt(111) and Pt(111)-p(2×2)- O, Surface Science325, 207 (1995)

    work page 1995

  38. [38]

    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)

    work page 1996

  39. [39]

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

    work page 1996

  40. [40]

    ¨Unzelmann, H

    M. ¨Unzelmann, H. Bentmann, P. Eck, T. Kißlinger, B. Geldiyev, J. Rieger, S. Moser, R. C. Vidal, K. Kißner, L. Hammer, M. A. Schneider, T. Fauster, G. Sangiovanni, D. D. Sante, and F. Reinert, Orbital-driven Rashba ef- fect in a binary honeycomb monolayer AgTe, Physical Review Letters124, 176401 (2020)

    work page 2020

  41. [41]

    M.-K. Lin, J. Hlevyack, P. Chen, R.-Y. Liu, S.-K. Mo, and T.-C. Chiang, Charge instability in single-layer TiTe2 mediated by van der Waals bonding to substrates, Physical Review Letters125, 176405 (2020)

    work page 2020

  42. [42]

    See Supplemental Material at [URL] for

    work page

  43. [43]

    Arnaud and M

    Y. Arnaud and M. Chevreton, Etude comparative des compos´ es TiX2 (X = S, Se, Te). Structures de TiTe 2 et TiSeTe, Journal of Solid State Chemistry39, 230 (1981)

    work page 1981

  44. [44]

    Riekel, M

    C. Riekel, M. Thomas, and R. Sch¨ ollhorn, Structure re- finement on stoichiometric TiTe2 by neutron diffraction, 50, K231

    work page

  45. [45]

    C. C. Silva, D. Dombrowski, A. Samad, J. Cai, W. Jolie, J. Hall, P. T. P. Ryan, P. K. Thakur, D. A. Duncan, T.- L. Lee, U. Schwingenschl¨ ogl, and C. Busse, Structure of monolayer 2H-TaS2 on Au(111), Physical Review B104, 205414 (2021)

    work page 2021

  46. [46]

    A. H. Larsen, J. J. Mortensen, J. Blomqvist, I. E. Castelli, R. Christensen, M. Du lak, J. Friis, M. N. Groves, B. Hammer, C. Hargus, E. D. Hermes, P. C. Jennings, P. B. Jensen, J. Kermode, J. R. Kitchin, E. L. Kolsbjerg, J. Kubal, K. Kaasbjerg, S. Lysgaard, J. B. Maronsson, T. Maxson, T. Olsen, L. Pastewka, A. Pe- terson, C. Rostgaard, J. Schiøtz, O. Sch...

    work page 2017

  47. [47]

    Rundgren, Optimized surface-slab excited-state muffin-tin potential and surface core level shifts, Phys

    J. Rundgren, Optimized surface-slab excited-state muffin-tin potential and surface core level shifts, Phys. Rev. B68, 125405 (2003)

    work page 2003

  48. [48]

    ViPErLEED manual: input files

    work page

  49. [49]

    P. J. Rous, J. B. Pendry, D. K. Saldin, K. Heinz, K. M¨ uller, and N. Bickel, Tensor LEED: A Technique for High-Speed Surface-Structure Determination, Phys. Rev. Lett.57, 2951 (1986)

    work page 1986

  50. [50]

    Rous and J

    P. Rous and J. Pendry, The theory of tensor LEED, Sur- face Science219, 355. 11 Appendix A: Methods

    work page

  51. [51]

    substrate

    LEED-IV fits neglecting the substrate To fit a free-standing (TMDC) layer with the ViPErLEED code conflicts with the mandatory requirement that “bulk” layers have to be present in the model that normally would represent the substrate layers unaffected by the surface overlayer. To resolve this conflict, a model is defined which contains a Au bulk but where...

    work page

  52. [52]

    The R factor between calculated and experimental spectra is then plotted as function of deviation from the bestfit value of the parameter

    Error calculation of fit parameters for a domain calculation In order to determine error magins for the fit parameters, a single parameter is varied with all others are kept fixed at their best-fit value and corresponding IV-spectra are calculated. The R factor between calculated and experimental spectra is then plotted as function of deviation from the b...

    work page

  53. [53]

    As outlined in Section A, the Au(111) substrate is excluded from the structural analysis

    Monolayer TiTe 2 fit Table III presents the results of the structural analysis for the monolayer TiTe 2 film. As outlined in Section A, the Au(111) substrate is excluded from the structural analysis. The ∆zvalues indicate deviations from the bulk TiTe 2 structure reported by Arnaud and Chevreton [38]. The in-plane lattice parameter is optimized to (3.800±...

    work page

  54. [54]

    The ∆zvalues indicate deviations from the bulk TiTe 2 structure as published by Arnaud and Chevreton [38]

    Multi-layer fit Table IV summarizes the results for the structural analysis of the multi-layer TiTe2 film on Au(111). The ∆zvalues indicate deviations from the bulk TiTe 2 structure as published by Arnaud and Chevreton [38]. The lowest of the four Te-Ti-Te trilayers was kept fixed, the z positions of the atoms allocated in the remaining layers were varied...

    work page