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research article

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

Timrov, Iurii  
•
Markov, Maxime
•
Gorni, Tommaso
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2017
Physical Review B

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.

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Type
research article
DOI
10.1103/PhysRevB.95.094301
Web of Science ID

WOS:000395993900001

Author(s)
Timrov, Iurii  
Markov, Maxime
Gorni, Tommaso
Raynaud, Michele
Motornyi, Oleksandr
Gebauer, Ralph
Baroni, Stefano
Vast, Nathalie
Date Issued

2017

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

95

Issue

9

Article Number

094301

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
May 1, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/136905
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