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research article

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

Alkauskas, Audrius  
•
Schneider, Simon D.  
•
Hebert, Cecile  
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2013
Physical Review B

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.

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Type
research article
DOI
10.1103/PhysRevB.88.195124
Web of Science ID

WOS:000327156500002

Author(s)
Alkauskas, Audrius  
Schneider, Simon D.  
Hebert, Cecile  
Sagmeister, Stephan
Draxl, Claudia
Date Issued

2013

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

88

Issue

19

Article Number

195124

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CIME  
LSME  
Available on Infoscience
January 9, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/99304
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