Journal article

Band structure of gold from many-body perturbation theory

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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