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From Strong to Weak Correlations in Breathing-Mode Kagome van der Waals Materials: Nb3(F,Cl,Br,I)8 as a Robust and Versatile Platform for Many-Body Engineering

Joost Aretz1, Sergii Grytsiuk1, Xiaojing Liu2, Giovanna Feraco2, Chrystalla Knekna2,3, Muhammad Waseem2, Zhiying Dan2, Marco Bianchi4, Philip Hofmann4 et al.

Mazhar N. Ali5, Mikhail I. Katsnelson1,6, Antonija Grubišić-Čabo2, Hugo U. R. Strand7, Erik G. C. P. van Loon8, and Malte Rösner1,9,*

  • 1Institute for Molecules and Materials, Radboud University, Heijendaalseweg 135, 6525AJ Nijmegen, The Netherlands
  • 2Zernike Institute for Advanced Materials, University of Groningen, 9747 AG Groningen, The Netherlands
  • 3Van der Waals-Zeeman Institute, Institute of Physics, University of Amsterdam, Science Park 904, 1098 XH, Amsterdam, The Netherlands
  • 4Department of Physics and Astronomy, Interdisciplinary Nanoscience Center (iNANO), Aarhus University, 8000 Aarhus C, Denmark
  • 5Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, the Netherlands
  • 6Constructor Knowledge Institute, Constructor University, Campus Ring 1, 28759 Bremen, Germany
  • 7School of Science and Technology, Örebro University, SE-701 82 Örebro, Sweden
  • 8NanoLund and Division of Mathematical Physics, Department of Physics, Lund University, Lund, Sweden
  • 9Faculty of Physics, Bielefeld University, 33501 Bielefeld, Germany

  • *Contact author: malte.roesner@uni-bielefeld.de
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Phys. Rev. X 15, 041042 – Published 5 December, 2025

DOI: https://doi.org/10.1103/wr7w-nfhg

Abstract

By combining ab initio downfolding with cluster dynamical mean-field theory, we study the degree of correlations in monolayer, bilayer, and bulk breathing-mode kagome van der Waals materials Nb3(F,Cl,Br,I)8. Our new material-specific many-body model library shows that in low-temperature bulk structures the Coulomb correlation strength steadily increases from I to Br, Cl, and F, allowing us to identify Nb3I8 as a weakly correlated insulator whose gap is only mildly affected by the local Coulomb interaction. Nb3Br8 and Nb3Cl8 are strongly correlated insulators, whose gaps are significantly influenced by Coulomb-induced vertex corrections. Nb3F8 is a prototypical bulk Mott insulator whose gap is initially opened by strong correlation effects. Angle-resolved photoemission spectroscopy measurements comparing Nb3Br8 and Nb3I8 allow us to experimentally confirm these findings by revealing spectroscopic footprints of the degree of correlation. Our calculations further uncover how the thickness and the stacking affect the degree of correlations and predict that the entire material family can be tuned into correlated charge transfer or Mott-insulating phases upon electron or hole doping. Our magnetic property analysis based on our model parameter library additionally confirms that interlayer magnetic interactions likely drive the lattice phase transition to the low-temperature structures. The accompanying bilayer hybridization through interlayer dimerization yields magnetic singlet-like ground states in the Cl, Br, and I compounds. We further prove that all low-temperature compounds are dynamically stable and that electron-phonon coupling to the low-energy subspace is suppressed. Our findings establish Nb3X8 as a robust, versatile, and tunable class for van der Waals-based Coulomb and Mott engineering with a rich phase diagram and allow us to speculate on the symmetry-breaking effects necessary for the recently observed Josephson diode effect in NbSe2/Nb3Br8/NbSe2 heterostructures.

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Popular Summary

The remarkable properties of many quantum materials arise from strong interactions between electrons, known as correlation effects. These correlations, driven by Coulomb forces, can produce exotic states such as magnetism, superconductivity, or insulating behavior. We investigate a family of layered materials, Nb3X8 (where X can be fluorine, chlorine, bromine, or iodine), that offers a rare chance to observe how these electronic correlations can be continuously tuned from strong to weak within a single structural framework. Our key finding is that by simply changing the halogen element or the number of layers, we can control the strength of electron correlations and, in turn, the material’s fundamental electronic state.

To uncover this relationship, we construct detailed many-body models for each compound using first-principles calculations and solve them with dynamical mean-field theory, a powerful computational method for capturing electron-electron interactions. These simulations reveal a clear progression across the series: Nb3I8 behaves as a weakly correlated band insulator, Nb3Br8 and Nb3Cl8 are more strongly correlated insulators, and Nb3F8 exhibits the hallmark features of a Mott insulator, where electrons are localized by strong repulsion. We also identify distinctive fingerprints of these correlation effects in the predicted photoemission spectra and find experimental evidence consistent with the theoretical trend between Nb3Br8 and Nb3I8.

Our results demonstrate that Nb3X8 compounds provide a versatile platform for engineering quantum materials with precisely tailored electronic correlations. Because their behavior can be tuned by chemical composition, thickness, and doping, they open the door to designing materials that host a wide range of strongly interacting quantum states.

Article Text

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Phys. Rev. X 15, 041042– Published 5 December, 2025
  • Received 17 February 2025
  • Revised 21 July 2025
  • Accepted 3 November 2025
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