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 0W 0 corrections modify the sp-like bands while leaving unchanged the 5d occupied bands. Beyond G 0W 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 ∼0.4 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. © 2012 American Physical Society.
Band structure of gold from many-body perturbation theory
Trevisanutto P. E.;
2012-01-01
Abstract
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 0W 0 corrections modify the sp-like bands while leaving unchanged the 5d occupied bands. Beyond G 0W 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 ∼0.4 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. © 2012 American Physical Society.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
