RT info:eu-repo/semantics/article
T1 An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting
A1 González Fernández, David José
A1 González Tesedo, Luis Enrique
K1 liquid metals
K1 transition metals
K1 first principles calculations
AB We report a study on the static and dynamic properties of several liquid 5d transition metals at thermodynamicconditions near their respective melting points. This is performed by resorting to ab initio molecular dynamicssimulations 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. Asfor 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 arealso 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 collectiveexcitations in the region around the main peak of the structure factor. Finally, several transport coefficients arealso calculated.
PB Institute for Condensed Matter Physics
SN 1607-324X
YR 2023
FD 2023
LK https://uvadoc.uva.es/handle/10324/63838
UL https://uvadoc.uva.es/handle/10324/63838
LA eng
NO Condensed Matter Physics, 2023, Vol. 26, No. 3, 33601:1-20
NO Producción Científica
DS UVaDOC
RD 18-nov-2024