Electronic and mechanical properties of chromium trihalide nanowires studied by first principles study

By using the first-principles calculation, the structural, electronic, magnetic and mechanical properties of the one-dimensional Cr2X6 (X=Cl, Br, I) nanowires (Cr2X6NWs) are investigated. It is found that all Cr2X6NWs (X=Cl, Br, I) with the lateral angle α=30° are energetically stable. They are all...

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Bibliographic Details
Published in:Next materials 2024-10, Vol.5, p.100240, Article 100240
Main Author: Li, Rui
Format: Article
Language:English
Subjects:
AFM-FM transition
Chromium trihalide nanowires
First-principles study
Stiffness
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Summary:By using the first-principles calculation, the structural, electronic, magnetic and mechanical properties of the one-dimensional Cr2X6 (X=Cl, Br, I) nanowires (Cr2X6NWs) are investigated. It is found that all Cr2X6NWs (X=Cl, Br, I) with the lateral angle α=30° are energetically stable. They are all anti-ferromagnetic semiconductors and the neighboring Cr atoms have anti-parallel spin polarization in the equilibrium geometry. Furthermore, the strength of the nanowires are investigated and the stiffness of Cr2I6NW, Cr2Br6NW, and Cr2Cl6NW are respectively 81 N/m, 90 N/m and 108 N/m upon the longitudinal tensile, comparable with the theoretically predicted stiffness of the molybdenum selenide type nanowires. The Cr2X6NWs (X=I, Br, Cl) transform into FM stable state respectively with ε=4 %, 7 % and 10 %, induced by the decreased interaction between the neighboring Cr atoms during the strain. The numerical results are expected to have great potential for designing new electronic devices owing to their excellent electronic properties.
ISSN:2949-8228
2949-8228
DOI:10.1016/j.nxmate.2024.100240