Dynamic structure factor of gold

We have investigated the role of localized d-bands in the dynamical response of Au, on the basis of ab initio pseudopotential calculations. The density-response function has been evaluated in the random-phase approximation. For small momenta, we have found a double-peak structure in the energy-loss...

Full description

Saved in:
Bibliographic Details
Published in:Computational materials science 2001-11, Vol.22 (1), p.123-128
Main Authors: Gurtubay, I.G., Pitarke, J.M., Campillo, I., Rubio, A.
Format: Article
Language:English
Subjects:
Applied sciences
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
General theory
Lattice dynamics
Metals. Metallurgy
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We have investigated the role of localized d-bands in the dynamical response of Au, on the basis of ab initio pseudopotential calculations. The density-response function has been evaluated in the random-phase approximation. For small momenta, we have found a double-peak structure in the energy-loss function, which results from the presence of d-electrons. These results are in good agreement with the experimentally determined optical response of gold. We also analyze the dependence of the dynamical structure factor on the wave vector q .
ISSN:0927-0256
1879-0801
DOI:10.1016/S0927-0256(01)00178-1