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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 360759.0, Fritz-Haber-Institut / Theory
Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach
Authors:Freysoldt, Christoph; Eggert, Philipp; Rinke, Patrick; Schindlmayr, Arno; Scheffler, Matthias
Language:English
Date of Publication (YYYY-MM-DD):2008-06-19
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Volume:77
Issue / Number:23
Start Page:235428-1
End Page:235428-11
Review Status:Peer-review
Audience:Experts Only
Abstract / Description: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 (Na1) 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.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany
Identifiers:DOI:http://dx.doi.org/10.1103/PhysRevB.77.235428 [Open Access CC BY 3.0]
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360759.pdf  [364,00 Kb] [Comment:arXiv:0801.1714v2 [cond-mat.mtrl.sci]]  
 
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