Dynamical Stability and Physical Properties of Fe Dihalide Nanowires

An extensive first-principles and atomistic Monte Carlo study on isolated FeX2 (X = F, Cl, Br, I) nanowires is presented. The structural properties of the FeX2 chains are determined and compared with their bulk structures. The results indicate that in the lowest energy configuration, the wires crystalize in a system that belongs to the space group P42/mmc (No. 131, Z = 2, point group D-4h(9)), with antiferromagnetic arrangement. The stability is determined by calculating the phonon frequencies in the whole Brillouin zone within the supercell approach. The relative stability of the periodic chains is also determined by calculating the elastic properties and comparing them with bulk cases. The band structure, the density of states, the magnetic properties, the anisotropy energy, and topological analysis, performed with the Quantum Theory of Atoms in Molecules approach, are also reported and discussed. The results support the idea that these FeX2 nanowire systems are promising materials for practical applications, like lithium-ion batteries.

Automated summary

An extensive study on isolated FeX2 (X = F, Cl, Br, I) nanowires using first-principles and atomistic Monte Carlo simulations is presented. The results show that these nanowires crystallize in anti-ferromagnetic arrangement and belong to the space group P42/mmc, making them potentially promising materials for applications such as lithium-ion batteries.