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 First Compliant Deposit: | 24 July 2025 |
| Date of Acceptance: | 17 June 2025 |
| Last Modified: | 24 Jul 2025 09:45 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/179782 |
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