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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/75831

    Título
    Static, dynamic and electronic properties of some trivalent liquid rare earth metals near melting: ab initio and neural network simulations
    Autor
    González Del Rio, BeatrizAutoridad UVA Orcid
    González Tesedo, Luis EnriqueAutoridad UVA
    Año del Documento
    2025
    Editorial
    Royal Society of Chemistry
    Documento Fuente
    Physical Chemistry Chemical Physics, 2025, 27, 11289
    Abstract
    We report a study on several static and dynamic properties of the early trivalent liquid rare-earth metals at thermodynamic conditions near their respective melting points. It has been performed by resorting to machine learning (ML) techniques, in which the associated neural network-based interatomic potentials were derived from ab initio molecular dynamics simulations within Hubbard-corrected density functional theory. We report the results obtained for the static structural properties, including an analysis of the local short-range order. Single-particle and collective dynamic properties have also been obtained, from which transport coefficients and wavevector-dependent dispersion relations are evaluated. The results show a quite homogeneous behavior of the structural, dynamic, and transport properties throughout the series. The electronic properties have been obtained from the ab initio simulations, and show important discrepancies with respect to the low temperature solids, portraying a more band-like picture of the 4f states in the liquid.
    ISSN
    1463-9076
    Revisión por pares
    SI
    DOI
    10.1039/d5cp00765h
    Patrocinador
    MEC-FEDER Grant PGC2018-093745-B-I00
    Ministerio de Universidades + NextGeneration-EU + Universidad de Valladolid, Program Maria Zambrano
    Version del Editor
    https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00765h
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/75831
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
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    • DEP33 - Artículos de revista [199]
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    Universidad de Valladolid

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