- Physical Review Journals
All JournalsPhysics Magazine

Physical Review B

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Editors' Suggestion
  • Open Access

Electronic structure of monolayer CrTe2: An antiferromagnetic two-dimensional van der Waals material

Olivia Armitage1, Naina Kushwaha1, Akhil Rajan1, Luke C. Rhodes1, Sebastian Buchberger1, Bruno Kenichi Saika1, Shu Mo1, Matthew D. Watson2, Phil D. C. King1,* et al.

Peter Wahl1,3,†

  • *Contact author: pdk6@st-andrews.ac.uk.
  • †Contact author: wahl@st-andrews.ac.uk.
PDF

Phys. Rev. B 112, 245416 – Published 16 December, 2025

DOI: https://doi.org/10.1103/h4h8-j473

Abstract

Magnetic van der Waals materials are an important building block to realize spintronic functionalities in heterostructures of two-dimensional (2D) materials. However, establishing their magnetic and electronic properties and the interrelationship between the magnetic ground state and electronic structure is often challenging because only a limited number of techniques can probe magnetism and electronic structure on length scales of tens to hundreds of nanometers. Chromium chalcogenides are a class of 2D magnetic materials for which a rich interplay between structure and magnetism has been predicted. Here, we combine angle-resolved photoemission and quasiparticle interference imaging to establish the electronic structure of a monolayer of CrTe2 on graphite. From a comparison of model calculations with spectroscopic mapping using angle-resolved photoemission spectroscopy and scanning tunneling microscopy we establish the magnetic ground state and the low-energy electronic structure. We demonstrate that the band structure of monolayer CrTe2 is captured well by density functional theory (DFT) in a DFT+U framework when a Coulomb repulsion of U=2.5eV is accounted for.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (51)

  1. C. Gong, L. Li, Z. Li, H. Ji, A. Stern, Y. Xia, T. Cao, W. Bao, C. Wang, Y. Wang, Z. Q. Qiu, R. J. Cava, S. G. Louie, J. Xia, and X. Zhang, Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals, Nature (London) 546, 265 (2017).
  2. B. Huang, G. Clark, E. Navarro-Moratalla, D. R. Klein, R. Cheng, K. L. Seyler, D. Zhong, E. Schmidgall, M. A. McGuire, D. H. Cobden, W. Yao, D. Xiao, P. Jarillo-Herrero, and X. Xu, Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit, Nature (London) 546, 270 (2017).
  3. K. S. Burch, D. Mandrus, and J.-G. Park, Magnetism in two-dimensional van der Waals materials, Nature (London) 563, 47 (2018).
  4. X. Sun et al., Room temperature ferromagnetism in ultra-thin van der Waals crystals of 1T−CrTe2, Nano Res. 13, 3358 (2020).
  5. X. Zhang et al., Room-temperature intrinsic ferromagnetism in epitaxial CrTe2 ultrathin films, Nat. Commun. 12, 2492 (2021).
  6. L. Wu, L. Zhou, X. Zhou, C. Wang, and W. Ji, In-plane epitaxy-strain-tuning intralayer and interlayer magnetic coupling in CrSe2 and CrTe2 monolayers and bilayers, Phys. Rev. B 106, L081401 (2022).
  7. H. Y. Lv, W. J. Lu, D. F. Shao, Y. Liu, and Y. P. Sun, Strain-controlled switch between ferromagnetism and antiferromagnetism in 1T−CrX2(X=Se,Te) monolayers, Phys. Rev. B 92, 214419 (2015).
  8. N. Abuawwad, M. dos Santos Dias, H. Abusara, and S. Lounis, Noncollinear magnetism in two-dimensional CrTe2, J. Phys.: Condens. Matter 34, 454001 (2022).
  9. N. Abuawwad, M. Dos, S. Dias, H. Abusara, and S. Lounis, CrTe2 As a two-dimensional material for topological magnetism in complex heterobilayers, Phys. Rev. B 108, 094409 (2023).
  10. N. Abuawwad, M. Dos, S. Dias, H. Abusara, and S. Lounis, Electrical engineering of topological magnetism in two-dimensional heterobilayers, npj Spintronics 2, 10 (2024).
  11. N. Kushwaha, O. Armitage, B. Edwards, L. Trzaska, J. Rigden, P. Bencok, D. Biswas, T.-L. Lee, C. Sanders, G. V. D. Laan, P. Wahl, P. D. C. King, and A. Rajan, From ferromagnetic semiconductor to antiferromagnetic metal in epitaxial CrxTey monolayers, npj Quantum Mater. 10, 50 (2025).
  12. C. A. Marques, L. C. Rhodes, W. Osmolska, H. Lane, I. Benedičič, M. Naritsuka, S. A. Berge, R. Fittipaldi, M. Lettieri, A. Vecchione, and P. Wahl, Emergent exchange-driven giant magnetoelastic coupling in a correlated itinerant ferromagnet, Nat. Phys. 21, 1243 (2025).
  13. H. Zhu, Y. Gao, Y. Hou, Z. Gui, and L. Huang, Insight into strain and electronic correlation dependent magnetism in monolayer 1T-CrTe2, Phys. Rev. B 108, 144404 (2023).
  14. R. Wiesendanger, Spin mapping at the nanoscale and atomic scale, Rev. Mod. Phys. 81, 1495 (2009).
  15. M. Enayat, Z. Sun, U. R. Singh, R. Aluru, S. Schmaus, A. Yaresko, Y. Liu, C. Lin, V. Tsurkan, A. Loidl, J. Deisenhofer, and P. Wahl, Real-space imaging of the atomic-scale magnetic structure of Fe1+yTe, Science 345, 653 (2014).
  16. P. Gao, X. Li, and J. Yang, Thickness dependent magnetic transition in few layer 1T phase CrTe2, J. Phys. Chem. Lett. 12, 6847 (2021).
  17. A. Elrashidy and J.-A. Yan, Magnetic stability, Fermi surface topology, and spin-correlated dielectric response in monolayer 1T−CrTe2, Phys. Chem. Chem. Phys. 26, 28849 (2024).
  18. G. Miao, M. Gu, H. Sun, P. Chen, J. Li, S. Xue, N. Su, Z. Su, W. Zhong, Z. Zhang, X. Zhu, J. Zhang, Y. Yao, W. Jiang, M. Meng, W. Wang, and J. Guo, Tuning the magnetism in ultrathin CrxTey films by lattice dimensionality, Adv. Elect. Mater. 11, 2400720 (2024).
  19. A. Rajan, S. Buchberger, B. Edwards, A. Zivanovic, N. Kushwaha, C. Bigi, Y. Nanao, B. K. Saika, O. R. Armitage, P. Wahl, P. Couture, and P. D. C. King, Epitaxial growth of large-area monolayers and van der Waals heterostructures of transition-metal chalcogenides via assisted nucleation, Adv. Mater. 36, 2402254 (2024).
  20. J.-J. Xian et al., Spin mapping of intralayer antiferromagnetism and field-induced spin reorientation in monolayer CrTe2, Nat. Commun. 13, 257 (2022).
  21. D. C Freitas, R. Weht, A. Sulpice, G. Remenyi, P. Strobel, F. Gay, J. Marcus, and M. Núñez-Regueiro, Ferromagnetism in layered metastable 1T-CrTe2, J. Phys.: Condens. Matter 27, 176002 (2015).
  22. P. Giannozzi et al., QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  23. P. Giannozzi et al., Advanced capabilities for materials with Quantum ESPRESSO, J. Phys.: Condens. Matter 29, 465901 (2017).
  24. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  25. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132, 154104 (2010).
  26. J. Tersoff and D. R. Hamann, Theory of the scanning tunneling microscope, Phys. Rev. B 31, 805 (1985).
  27. G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47, 558 (1993).
  28. G. Kresse and J. Hafner, Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium, Phys. Rev. B 49, 14251 (1994).
  29. G. Kresse, and J. Hafner, Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements, J. Phys.: Condens. Matter 6, 8245 (1994).
  30. G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15 (1996).
  31. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  32. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999).
  33. P. D. C. King, B. Edwards, S. Mo, T. Antonelli, E. A. Morales, L. Hart, and L. Trzaska, Peaks: A Python package for analysis of angle-resolved photoemission and related spectroscopies, arXiv:2508.04803.
  34. I. Benedičič, M. Naritsuka, L. C Rhodes, C. Trainer, Y. Nanao, A. B. Naden, R. Fittipaldi, V. Granata, M. Lettieri, A. Vecchione, and P. Wahl, Interplay of ferromagnetism and spin-orbit coupling in Sr4Ru3O10, Phys. Rev. B 106, L241107 (2022).
  35. L. C. Rhodes, W. Osmolska, C. A. Marques, and P. Wahl, Nature of quasiparticle interference in three dimensions, Phys. Rev. B 107, 045107 (2023).
  36. M. Naritsuka, I. Benedičič, L. C Rhodes, C. A Marques, C. Trainer, Z. Li, A. C Komarek, and P. Wahl, Compass-like manipulation of electronic nematicity in Sr3Ru2O7, Proc. Natl. Acad. Sci. USA 120, e2308972120 (2023).
  37. C. A. Marques et al., Spin-orbit coupling induced van Hove singularity in proximity to a Lifshitz transition in Sr4Ru3O10, npj Quantum Mater. 9, 35 (2024).
  38. P. Wahl, L. C Rhodes, and C. A Marques, CalcQPI: A versatile tool to simulate quasiparticle interference, SciPost Phys. Codebases 61 (2025).
  39. P. Wahl, L. C. Rhodes, and C. A. Marques, Codebase release 1.0 for calcQPI, SciPost Phys. Codebases 61-r1.0 (2025).
  40. P. Choubey, T. Berlijn, A. Kreisel, C. Cao, and P. J. Hirschfeld, Visualization of atomic-scale phenomena in superconductors: Application to FeSe, Phys. Rev. B 90, 134520 (2014).
  41. A. Kreisel, P. Choubey, T. Berlijn, W. Ku, B. M. Andersen, and P. J. Hirschfeld, Interpretation of scanning tunneling quasiparticle interference and impurity states in cuprates, Phys. Rev. Lett. 114, 217002 (2015).
  42. A. Kreisel, C. A. Marques, L. C. Rhodes, X. Kong, T. Berlijn, R. Fittipaldi, V. Granata, A. Vecchione, P. Wahl, and P. J. Hirschfeld, Quasi-particle interference of the Van Hove singularity in Sr2RuO4, npj Quantum Mater. 6, 100 (2021).
  43. C. A. Marques, M. S. Bahramy, C. Trainer, I. Marković, M. D. Watson, F. Mazzola, A. Rajan, T. D. Raub, P. D. C. King, and P. Wahl, Tomographic mapping of the hidden dimension in quasi-particle interference, Nat. Commun. 12, 6739 (2021).
  44. See Supplemental Material at http://link.aps.org/supplemental/10.1103/h4h8-j473 for additional data and calculations.
  45. L. C Rhodes, D. C Houston, O. R Armitage, and P. Wahl, Probing moiré electronic structures through quasiparticle interference, Phys. Rev. B 111, L121403 (2025).
  46. Y. Liu, S. Kwon, G. J. de Coster, R. K. Lake, and M. R. Neupane, Structural, electronic, and magnetic properties of CrTe2, Phys. Rev. Mater. 6, 084004 (2022).
  47. A. Frisk, L. B. Duffy, S. Zhang, G. V. D. Laan, and T. Hesjedal, Magnetic x-ray spectroscopy of two-dimensional CrI3 layers, Mater. Lett. 232, 5 (2018).
  48. M. D. Watson, I. Marković, F. Mazzola, A. Rajan, E. A. Morales, D. M. Burn, T. Hesjedal, G. van der Laan, S. Mukherjee, T. K. Kim, C. Bigi, I. Vobornik, M. C. Hatnean, G. Balakrishnan, and P. D. C. King, Direct observation of the energy gain underpinning ferromagnetic superexchange in the electronic structure of CrGeTe3, Phys. Rev. B 101, 205125 (2020).
  49. M. D. Le, S. Jeon, A. I. Kolesnikov, D. J. Voneshen, A. S. Gibbs, J. S. Kim, J. Jeong, H.-J. Noh, C. Park, J. Yu, T. G. Perring, and J.-G. Park, Magnetic interactions in PdCrO2 and their effects on its magnetic structure, Phys. Rev. B 98, 024429 (2018).
  50. V. Sunko, F. Mazzola, S. Kitamura, S. Khim, P. Kushwaha, O. J. Clark, M. D. Watson, I. Marković, D. Biswas, L. Pourovskii, T. K. Kim, T.-L. Lee, P. K. Thakur, H. Rosner, A. Georges, R. Moessner, T. Oka, A. P. Mackenzie, and P. D. C. King, Probing spin correlations using angle-resolved photoemission in a coupled metallic/Mott insulator system, Sci. Adv. 6, eaaz0611 (2020).
  51. O. Armitage, N. Kumari, A. Rajan, L. Rhodes, S. Buchberger, B. Saika, S. Mo, M. Watson, P. King, and P. Wahl, Data for ‘Electronic structure of monolayer-CrTe2: An antiferromagnetic 2D van der Waals material’ (2025), doi:10.17630/1b361126-a4df-4b2a-b625-2871992b2c8e.

Outline

Information

Phys. Rev. B 112, 245416– Published 16 December, 2025
  • Received 2 May 2025
  • Accepted 20 November 2025
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation