English

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

Materials Science 2008-06-20 v2

Abstract

In the context of photoelectron spectroscopy, the GWGW 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\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.

Keywords

Cite

@article{arxiv.0801.1714,
  title  = {Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach},
  author = {Christoph Freysoldt and Philipp Eggert and Patrick Rinke and Arno Schindlmayr and Matthias Scheffler},
  journal= {arXiv preprint arXiv:0801.1714},
  year   = {2008}
}

Comments

11 pages, 10 figures, PRB accepted

R2 v1 2026-06-21T10:01:52.329Z