Dynamical Stability and Physical Properties of Fe Dihalide Nanowires

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dc.contributor.authorMejia-Lopez, Jose
dc.contributor.authorLopez-Moreno, Sinhue
dc.contributor.authorMazo-Zuluaga, Johann
dc.contributor.authorRomero-Vazquez, Pricila Betbirai
dc.contributor.authorMoran-Lopez, Jose Luis
dc.date.accessioned2025-01-20T20:14:26Z
dc.date.available2025-01-20T20:14:26Z
dc.date.issued2023
dc.description.abstractAn 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.
dc.fuente.origenWOS
dc.identifier.doi10.1002/adts.202300085
dc.identifier.eissn2513-0390
dc.identifier.urihttps://doi.org/10.1002/adts.202300085
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/92196
dc.identifier.wosidWOS:000986113200001
dc.issue.numero8
dc.language.isoen
dc.revistaAdvanced theory and simulations
dc.rightsacceso restringido
dc.subjectatomistic Monte Carlo simulations
dc.subjectFe dihalides
dc.subjectfirst principles
dc.subjectnanowires
dc.subjectphonon frequencies
dc.subjectphysical properties
dc.subject.ods12 Responsible Consumption and Production
dc.subject.odspa12 Producción y consumo responsable
dc.titleDynamical Stability and Physical Properties of Fe Dihalide Nanowires
dc.typeartículo
dc.volumen6
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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