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Título
An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting
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
Resumen
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
Patrocinador
Ministerio de Economía y Competitividad (proyecto PGC2018-093745-B-I00) y fondos FEDER
Version del Editor
Idioma
eng
Tipo de versión
info:eu-repo/semantics/publishedVersion
Derechos
openAccess
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