Halide-mediated Modification of magnetism and electronic structure of α-Co (II) hydroxides: synthesis, characterization, and DFT+ U simulations
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Halide-mediated Modification of magnetism and electronic structure of α-Co (II) hydroxides: synthesis, characterization, and DFT+ U simulations

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Halide-mediated Modification of magnetism and electronic structure of α-Co (II) hydroxides: synthesis, characterization, and DFT+ U simulations

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dc.contributor.author Oestreicher, Víctor
dc.contributor.author Hunt, Diego
dc.contributor.author Torres-Cavanillas, Ramón
dc.contributor.author Abellán Sáez, Gonzalo
dc.contributor.author Scherlis, Damián A.
dc.contributor.author Jobbágy, Matías
dc.date.accessioned 2021-04-26T14:24:08Z
dc.date.available 2021-04-26T14:24:08Z
dc.date.issued 2019
dc.identifier.uri https://hdl.handle.net/10550/78919
dc.description.abstract The present study introduces a comprehensive exploration in terms of physicochemical characterization and calculations based on density functional theory with Hubbard's correction (DFT+U) of the whole family of α-Co(II) hydroxyhalide (F, Cl, Br, I). These samples were synthesized at room temperature by employing a one-pot approach based on the epoxide route. A thorough characterization (powder X-ray diffraction, X-ray photoelectron spectroscopy, thermogravimetric analysis/mass spectroscopy, and magnetic and conductivity measurements) corroborated by simulation is presented that analyzes the structural, magnetic, and electronic aspects. Beyond the inherent tendency of intercalated anions to modify the interlayer distance, the halide's nature has a marked effect on several aspects. Such as the modulation of the CoOh to CoTd ratio, as well as the inherent tendency towards dehydration and irreversible decomposition. Whereas the magnetic behavior is strongly correlated with the CoTd amount reflected in the presence of glassy behavior with high magnetic disorder, the electrical properties depend mainly on the nature of the halide. The computed electronic structures suggest that the CoTd molar fraction exerts a minor effect on the inherent conductivity of the phases. However, the band gap of the solid turns out to be significantly dependent on the nature of the incorporated halide, governed by ligand to metal charge transfer, which minimizes the gap as the anionic radius becomes larger. Conductivity measurements of pressed pellets confirm this trend. To the best of our knowledge, this is the first report on the magnetic and electrical properties of α-Co(II) hydroxyhalides validated with in silico descriptions, opening the gate for the rational design of layered hydroxylated phases with tunable electrical, optical, and magnetic properties.
dc.language.iso eng
dc.relation.ispartof Inorganic Chemistry, 2019, vol. 58, num. 14, p. 9414-9424
dc.rights.uri info:eu-repo/semantics/openAccess
dc.source Oestreicher, Víctor Hunt, Diego Torres-Cavanillas, Ramón Abellán Sáez, Gonzalo Scherlis, Damián A. Jobbágy, Matías 2019 Halide-mediated Modification of magnetism and electronic structure of α-Co (II) hydroxides: synthesis, characterization, and DFT+ U simulations Inorganic Chemistry 58 14 9414 9424
dc.subject Fisicoquímica
dc.title Halide-mediated Modification of magnetism and electronic structure of α-Co (II) hydroxides: synthesis, characterization, and DFT+ U simulations
dc.type info:eu-repo/semantics/article
dc.date.updated 2021-04-26T14:24:09Z
dc.identifier.doi https://doi.org/10.1021/acs.inorgchem.9b01252
dc.identifier.idgrec 138333

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