Electronic correlation and Mott localization of paramagnetic CrSBr crystal

Craco, L., Carara, S. S., Chagas, E. F., Cadore, A. R. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2025. Electronic correlation and Mott localization of paramagnetic CrSBr crystal. The European Physical Journal B 98 (7) , 145. 10.1140/epjb/s10051-025-00991-6

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Abstract

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.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Schools > Chemistry
Publisher:	SpringerOpen
ISSN:	1434-6028
Date of Acceptance:	17 June 2025
Last Modified:	21 Jul 2025 13:15
URI:	https://orca.cardiff.ac.uk/id/eprint/179782

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