Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles

Audrius Alkauskas, Simon D. Schneider, Cécile Hébert, Stephan Sagmeister, and Claudia Draxl
Phys. Rev. B 88, 195124 – Published 13 November 2013
PDFHTMLExport Citation

Abstract

We present a comparative theoretical and experimental study of dynamic structure factors (momentum-dependent loss functions) of the noble metals Cu, Ag, and Au in the energy range of 0–60 eV. The emphasis is on theoretical results that are compared with new as well as available experimental data. Dynamic structure factors are calculated within the linear-response formalism of time-dependent density-functional theory, using the full-potential linearized augmented plane-wave method. For the studied energy range, local-field effects are found to be very important for Ag and Au and only marginally relevant for Cu. We present an explanation for this surprising behavior. Loss functions of all three metals possess a complex multipeak structure. We classify the features in the loss function as being related to collective excitations, interband transitions, or mixed modes. The impact of short-range correlations on the dynamic response functions is evaluated by comparing the results of the random-phase approximation to those of the time-dependent local density approximation. Exchange-correlation effects are found to be weak for small momentum transfers, but increasingly important for larger momenta. The calculated structure factors agree well with experiments.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
2 More
  • Received 9 June 2013

DOI:https://doi.org/10.1103/PhysRevB.88.195124

©2013 American Physical Society

Authors & Affiliations

Audrius Alkauskas, Simon D. Schneider, and Cécile Hébert

  • Institute of Condensed Matter Physics and Interdisciplinary Center for Electron Microscopy, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland

Stephan Sagmeister

  • Chair of Atomistic Modelling and Design of Materials, Montanuniversität Leoben, Austria

Claudia Draxl

  • Humboldt-Universität zu Berlin, Institut für Physik, Berlin, Germany

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 88, Iss. 19 — 15 November 2013

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×