Publication

Band structure of gold from many-body perturbation theory

Helena Van Swygenhoven
2012
Journal Articles

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(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.

Official source

https://infoscience.epfl.ch/entities/publication/68b4ad2a-57c7-41a3-b527-e4dfab12b1aa

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Helena Van Swygenhoven
2012
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/68b4ad2a-57c7-41a3-b527-e4dfab12b1aa

About this result

Related concepts (32)

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Band diagram

In solid-state physics of semiconductors, a band diagram is a diagram plotting various key electron energy levels (Fermi level and nearby energy band edges) as a function of some spatial dimension, which is often denoted x. These diagrams help to explain the operation of many kinds of semiconductor devices and to visualize how bands change with position (band bending). The bands may be coloured to distinguish level filling. A band diagram should not be confused with a band structure plot.

Quasiparticle

In physics, quasiparticles and collective excitations are closely related phenomena arising when a microscopically complicated system such as a solid behaves as if it contained different weakly interacting particles in vacuum. For example, as an electron travels through a semiconductor, its motion is disturbed in a complex way by its interactions with other electrons and with atomic nuclei. The electron behaves as though it has a different effective mass travelling unperturbed in vacuum.

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Band structure of gold from many-body perturbation theory

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