Pressure-Induced Symmetry Breaking and Polarity in the van der Waals Magnet CrSBr

Abstract The van der Waals magnet CrSBr has emerged as a fascinating platform for exploring coupled structural, magnetic, and electronic phenomena. Yet, the evolution of its crystal symmetry and electronic states under pressure and temperature remains unresolved. To elucidate this, we employ low-temperature single-crystal X-ray diffraction, Raman scattering, and photoluminescence measurements under hydrostatic pressures of up to 12 GPa, complemented by first-principles calculations. We observe a cascade of pressure-induced structural transitions from the orthorhombic Pmmn to the monoclinic P21/m phase at ≈1.5 GPa, followed by the emergence of a polar orthorhombic Pmm2 phase at ≈6.5 GPa. The change in symmetry is accompanied by phonon anomalies and a direct-to-indirect band gap crossover. Our results demonstrate pressure as a knob to engineer structure, symmetry, and electronic properties in CrSBr in a coupled manner.

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Publication Details

Journal
Inorganic Chemistry
Published
2026-11-11
DOI
https://doi.org/10.1021/acs.inorgchem.6c04351
Primary Topic
2D Materials and Applications
Type
article
Field-Weighted Citation Impact
0.00

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article

Pressure-Induced Symmetry Breaking and Polarity in the van der Waals Magnet CrSBr

Pierre Bouvier, Kseniia Mosina, P. Rodière, GARBARINO Gaston Leonel et al.
5 links
Inorganic Chemistry
2D Materials and Applications
article

Pressure-Induced Symmetry Breaking and Polarity in the van der Waals Magnet CrSBr

Pierre Bouvier, Kseniia Mosina, P. Rodière, GARBARINO Gaston Leonel, Zdeněk Sofer, C. Faugeras, Aljoscha Söll, Rolf Heid, Sitaram Ramakrishnan, Amit Pawbake
article en

Abstract

Abstract The van der Waals magnet CrSBr has emerged as a fascinating platform for exploring coupled structural, magnetic, and electronic phenomena. Yet, the evolution of its crystal symmetry and electronic states under pressure and temperature remains unresolved. To elucidate this, we employ low-temperature single-crystal X-ray diffraction, Raman scattering, and photoluminescence measurements under hydrostatic pressures of up to 12 GPa, complemented by first-principles calculations. We observe a cascade of pressure-induced structural transitions from the orthorhombic Pmmn to the monoclinic P21/m phase at ≈1.5 GPa, followed by the emergence of a polar orthorhombic Pmm2 phase at ≈6.5 GPa. The change in symmetry is accompanied by phonon anomalies and a direct-to-indirect band gap crossover. Our results demonstrate pressure as a knob to engineer structure, symmetry, and electronic properties in CrSBr in a coupled manner.

Inorganic Chemistry
Karlsruhe Institute of Technology (DE), Centre National de la Recherche Scientifique (FR), European Synchrotron Radiation Facility (FR), Laboratoire National des Champs Magnétiques Intenses (FR), Institut Néel (FR), Université Grenoble Alpes (FR), University of Chemistry and Technology, Prague (CZ)
European Commission, Agence Nationale de la Recherche, European Synchrotron Radiation Facility, Ministerstvo Školství, Mládeže a Tělovýchovy, Grantová Agentura České Republiky, European Regional Development Fund
2D Materials and Applications
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