Journal Article

PreJuSER-62442

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach

Freysoldt, C. ; Eggert, P. ; Rinke, P. ; Schindlmayr, A.FZJ* ; Scheffler, M.

2008
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/7786  doi:10.1103/PhysRevB.77.235428

Abstract: In 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) 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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
3. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2008

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