Abstract
We present a combined computational and experimental study of Nb3Cl8, a correlated layered material containing Nb trimers, through the lens of competing intra- and intercluster interactions. Different proposed explanations for its magnetostructural transition, such as charge disproportionation, antiferromagnetic quenching, and interlayer singlet formation, are investigated in light of the various reported low-temperature structures. Our findings rule out the previously proposed charge-disproportionation, suggest an intricate interplay between Mott physics and the formation of interlayer singlets, and also hint at a possible explanation of the observed intratrimer scissoring distortion. We suggest that the physics of Nb3Cl8 should be understood in the context of weakly coupled Hubbard dimers.
Similar content being viewed by others
Acknowledgements
The authors thank S. Grytsiuk, J. Aretz, M. Rösner, and M.I. Katsnelson for valuable discussions and initial input files. Calculations were performed on the “Eule” cluster of ETH Zürich and the Swiss National Supercomputing Center Eiger cluster under Project ID s1304. We would like to thank Dr. F. Strauß for conducting and analyzing the conductivity measurements and Prof. M. Scheele for providing access to the necessary equipment. We also thank Dr. J. Glaser for conducting and analyzing the magnetic measurements. P.M. and N.A.S. acknowledge funding from the Swiss National Science Foundation (Grant number 209454) and from ETH Zürich. C.P.R. acknowledges support from the project FerrMion of the Ministry of Education, Youth and Sports, Czech Republic, co-funded by the European Union (CZ.02.01.01/00/22_008/0004591).
Author information
Authors and Affiliations
Corresponding authors
Ethics declarations
Competing interests
The authors declare no competing interests.
Additional information
Publisher’s note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Supplementary information
Rights and permissions
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
About this article
Cite this article
Carta, A., Mlkvik, P., Grahlow, F. et al. Hubbard dimer physics and the magnetostructural transition in the correlated cluster material Nb3Cl8. npj 2D Mater Appl (2026). https://doi.org/10.1038/s41699-026-00706-0
Received:
Accepted:
Published:
DOI: https://doi.org/10.1038/s41699-026-00706-0
