期刊
PHYSICAL REVIEW B
卷 86, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.125125
关键词
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资金
- EU [NMP4-CT-2004-50019]
- ETSF I3 e-Infrastructure [211956]
- project FRFC [2.4502.05]
- French Community of Belgium [07/12-003]
- Competence Center for Materials Science and Technology (CCMX)
- ERC [207441]
- Fond de la Recherche Scientifique de Belgique (FRS-FNRS)
- Ciment/Phynum center via the Fondation Nanosciences NanoSTAR project
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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