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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/63838

    Título
    An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting
    Autor
    González Fernández, David JoséAutoridad UVA
    González Tesedo, Luis EnriqueAutoridad UVA
    Año del Documento
    2023
    Editorial
    Institute for Condensed Matter Physics
    Descripción
    Producción Científica
    Documento Fuente
    Condensed Matter Physics, 2023, Vol. 26, No. 3, 33601:1-20
    Résumé
    We report a study on the static and dynamic properties of several liquid 5d transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in the framework of the density functional theory. Results are presented for the static structure fac- tors and pair distribution functions; moreover, the local short range order in the liquid metal is also analized. As for the dynamical properties, both single-particle and collective properties are evaluated. The dynamical struc- ture shows the propagating density fluctuations, and the respective dispersion relation is obtained. Results are also obtained for the longitudinal and transverse current spectral functions along with the associated disper- sion of collective excitations. For some metals, we found the existence of two branches of transverse collective excitations in the region around the main peak of the structure factor. Finally, several transport coefficients are also calculated.
    Palabras Clave
    liquid metals
    transition metals
    first principles calculations
    ISSN
    1607-324X
    Revisión por pares
    SI
    DOI
    10.5488/CMP.26.33601
    Patrocinador
    Ministerio de Economía y Competitividad (proyecto PGC2018-093745-B-I00) y fondos FEDER
    Version del Editor
    https://www.icmp.lviv.ua/journal/zbirnyk.115/33601/art33601.pdf
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/63838
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • PNM - Artículos de revistas [30]
    • DEP33 - Artículos de revista [203]
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    CMP_26_33601.pdf
    Tamaño:
    1.092Mo
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    Universidad de Valladolid

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