https://doi.org/10.1140/epjb/s10051-025-00991-6
Research - Condensed Matter
Electronic correlation and Mott localization of paramagnetic CrSBr crystal
1
Institute of Physics, Federal University of Mato Grosso, 78060-900, Cuiabá, Brazil
2
Brazilian Nanotechnology National Laboratory, 13083-100, Campinas, Brazil
3
School of Chemistry, Cardiff University, CF10 3AT, Cardiff, UK
Received:
13
May
2025
Accepted:
17
June
2025
Published online:
5
July
2025
We perform a comprehensive analysis of the correlated electronic structure reconstruction within the paramagnetic phase of CrSBr van der Waals (vdW) crystal. Using generalized gradient approximation plus dynamical mean-field theory calculations, we explicitly demonstrate the importance of local dynamical correlations for a consistent understanding of the emergent Mott localized electronic state, showing the interplay between one-electron lineshape and multi-orbital electronic interactions. Our strongly correlated many-body scenario is relevant to understanding the electronic structure reconstruction of the
oxidation state with nearly half-filled
orbitals and should be applicable to other vdW materials from bulk down to the low-dimensional limit. This work is a step forward in understanding the manifestation of orbital-selective Mott localization and its link to angle-resolved photoemission spectroscopy, electrical resistivity, and the current–voltage characteristic. The presented theoretical results indicate how orbital reconstruction leads to volatile memristive functionality of CrSBr for future neuromorphic computing.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.