RT info:eu-repo/semantics/article
T1 Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn
A1 González del Río, Beatriz
A1 Chen, Mohan
A1 González Tesedo, Luis Enrique
A1 Carter, Emily A.
K1 liquid metals
K1 orbital-free density functional theory
K1 molecular dynamics
K1 mode coupling theory
AB The appearance of a second excitation mode in the longitudinal and transverse collective dynamicsof a series of liquid metals has been observed recently, either by inelastic X-ray scattering (IXS) orby first-principles molecular dynamics (FPMD). The phenomenon’s origin is still uncertain, althoughsome theories have been used with relative success to reproduce the FPMD results as a means tofind an explanation for it (e.g., mode-coupling (MC) theory in liquid zinc [B. G. del Rio and L. E.González, Phys. Rev. B 95, 224201 (2017)]). For liquid tin (l-Sn), the second excitation mode in thedynamic structure factor and longitudinal current spectrum was observed by IXS [S. Hosokawa et al.,J. Phys.: Condens. Matter 25, 112101 (2013)]. By performing orbital-free density functional theoryMD simulations of l-Sn, we confirm the existence of a second excitation mode in the longitudinal andtransverse collective dynamics and provide a theoretical explanation based on MC theory. Moreover,we introduce a new binary term in MC theory to better capture the negative minima present in thememory functions of the collective dynamics. These results confirm that the origin of the secondexcitation mode exhibited by the longitudinal and transverse collective dynamics in some liquidmetals involves an indirect coupling of the longitudinal and transverse modes.
PB AIP Publishing
SN 0021-9606
YR 2018
FD 2018
LK https://uvadoc.uva.es/handle/10324/63843
UL https://uvadoc.uva.es/handle/10324/63843
LA eng
NO The Journal of Chemical Physics, 2018, Vol. 149, 094504:1-15
NO Producción Científica
DS UVaDOC
RD 18-nov-2024