Dynamical Stability and Physical Properties of Fe Dihalide Nanowires,Advanced Theory and Simulations

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Dynamical Stability and Physical Properties of Fe Dihalide Nanowires
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-05-12 , DOI: 10.1002/adts.202300085
José Mejía‐López _{1,

2} , Sinhué López‐Moreno _{3,

4} , Johann Mazo‐Zuluaga ₅ , Pricila Betbirai Romero‐Vázquez ₆ , José Luis Morán‐López _{3,

6}

Affiliation

An extensive first-principles and atomistic Monte Carlo study on isolated Fe

X_{2} $\text{X}_2$

(

X $\text{X}$

= F, Cl, Br, I) nanowires is presented. The structural properties of the Fe

X_{2} $\text{X}_2$

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

P 4_{2} / m m c $P4_2/mmc$

(No. 131, Z = 2, point group

D_{4 h}^{9} $D_{4h}^9$

), 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 Fe