Electronic correlation and Mott localization of paramagnetic CrSBr crystal

L. Craco (), S. S. Carara, E. F. Chagas, A. R. Cadore and S. Leoni
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L. Craco: Federal University of Mato Grosso
S. S. Carara: Federal University of Mato Grosso
E. F. Chagas: Federal University of Mato Grosso
A. R. Cadore: Federal University of Mato Grosso
S. Leoni: Cardiff University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 7, 1-7

Abstract: 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 $$t_{2g}$$ t 2 g electronic interactions. Our strongly correlated many-body scenario is relevant to understanding the electronic structure reconstruction of the $$\hbox {Cr}^{3+}$$ Cr 3 + oxidation state with nearly half-filled $$t_{2g}$$ t 2 g 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.

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00991-6

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