Next Materials (Oct 2024)
Electronic and mechanical properties of chromium trihalide nanowires studied by first principles study
Abstract
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.
