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Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV

Timrov, Iurii
•
Markov, Maxime
•
Gorni, Tommaso
altro
Vast, Nathalie
2017
  • journal article

Periodico
PHYSICAL REVIEW. B
Abstract
The dynamical charge-density response of bulk bismuth has been studied within time-dependent density functional perturbation theory, explicitly accounting for spin-orbit coupling. The use of the Liouville-Lanczos approach allows us to calculate electron energy loss spectra for excitation energies as large as 100 eV. Effects of 5d semicore electronic states, spin-orbit coupling, exchange and correlation, local fields, and anisotropy are thoroughly investigated. The account of the 5d states in the calculation turns out to be crucial to correctly describe the loss spectra above 10 eV and, in particular, the position and shape of the bulk-plasmon peak at 14.0 eV at vanishing transferred momentum. Our calculations reveal the presence of interband transitions at 16.3 eV, which had never been discussed before. The origin of the peak at 5.8 eV is revisited as due to mixed interband and collective excitations. Finally, our study supplements the lack of experiments at finite transferred momenta.
DOI
10.1103/PhysRevB.95.094301
WOS
WOS:000395993900001
Archivio
http://hdl.handle.net/20.500.11767/70089
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85014824275
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.094301
Diritti
open access
Soggetti
  • Electronic, Optical a...

  • Condensed Matter Phys...

  • Settore FIS/03 - Fisi...

Scopus© citazioni
4
Data di acquisizione
Jun 7, 2022
Vedi dettagli
Web of Science© citazioni
10
Data di acquisizione
Mar 19, 2024
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