Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach

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dc.creatorFreysoldt, Christoph
dc.creatorEggert, Philipp
dc.creatorRinke, Patrick
dc.creatorSchindlmayr, Arno
dc.creatorScheffler, Matthias
dc.date2008-01-11
dc.date2008-06-11
dc.date.accessioned2026-07-07T09:45:29Z
dc.date.available2026-07-07T09:45:29Z
dc.descriptionIn the context of photoelectron spectroscopy, the $GW$ approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have been developed for three-dimensional crystals, two-dimensional systems are typically treated in the repeated-slab approach. In this work we critically examine this approach and identify three important aspects for which the treatment of long-range screening in two dimensions differs from the bulk: (1) anisotropy of the macroscopic screening (2) $\mathbf k$-point sampling parallel to the surface (3) periodic repetition and slab-slab interaction. For prototypical semiconductor (silicon) and ionic (NaCl) thin films we quantify the individual contributions of points (1) to (3) and develop robust and efficient correction schemes derived from the classic theory of dielectric screening.
dc.description11 pages, 10 figures, PRB accepted
dc.identifierhttps://arxiv.org/abs/0801.1714
dc.identifierhttp://arxiv.org/abs/0801.1714
dc.identifierPhys. Rev. B 77, 235428 (2008)
dc.identifierdoi:10.1103/PhysRevB.77.235428
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/163210
dc.subjectMaterials Science
dc.titleScreening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
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