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research article

Band structure of gold from many-body perturbation theory

Rangel, T.
•
Kecik, D.
•
Trevisanutto, P. E.
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2012
Physical Review B

The band structure of gold is calculated using ab initio many-body perturbation theory. Different approximations within the GW approach are considered. Standard single-shot G(0)W(0) corrections modify the sp-like bands while leaving unchanged the 5d occupied bands. Beyond G(0)W(0), quasiparticle self-consistency on the wave functions lowers the 5d bands. Globally, many-body effects achieve an opening of the 5d-6sp interband gap of similar to 0.4 to similar to 0.8 eV, reducing the discrepancy with the experiment. Finally, the quasiparticle band structure is compared to the one obtained by the widely used HSE (Heyd, Scuseria, and Ernzerhof) hybrid functional.

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Type
research article
DOI
10.1103/PhysRevB.86.125125
Web of Science ID

WOS:000308867200008

Author(s)
Rangel, T.
Kecik, D.
Trevisanutto, P. E.
Rignanese, G.-M.
Van Swygenhoven, H.
Olevano, V.
Date Issued

2012

Publisher

American Physical Society

Published in
Physical Review B
Volume

86

Issue

12

Article Number

125125

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
UPSWYG  
Available on Infoscience
February 27, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/89487
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