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

C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, M. Scheffler, Physical Review B 77 (2008).

Download
OA 286.72 KB
Journal Article | Published | English
Author
; ; ; ;
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.
Publishing Year
Journal Title
Physical Review B
Volume
77
Issue
23
Article Number
235428
ISSN
eISSN
LibreCat-ID

Cite this

Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Scheffler M. Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach. Physical Review B. 2008;77(23). doi:10.1103/PhysRevB.77.235428
Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., & Scheffler, M. (2008). Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach. Physical Review B, 77(23). https://doi.org/10.1103/PhysRevB.77.235428
@article{Freysoldt_Eggert_Rinke_Schindlmayr_Scheffler_2008, title={Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach}, volume={77}, DOI={10.1103/PhysRevB.77.235428}, number={23235428}, journal={Physical Review B}, publisher={American Physical Society}, author={Freysoldt, Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr, Arno and Scheffler, Matthias}, year={2008} }
Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr, and Matthias Scheffler. “Screening in Two Dimensions: GW Calculations for Surfaces and Thin Films Using the Repeated-Slab Approach.” Physical Review B 77, no. 23 (2008). https://doi.org/10.1103/PhysRevB.77.235428.
C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler, “Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach,” Physical Review B, vol. 77, no. 23, 2008.
Freysoldt, Christoph, et al. “Screening in Two Dimensions: GW Calculations for Surfaces and Thin Films Using the Repeated-Slab Approach.” Physical Review B, vol. 77, no. 23, 235428, American Physical Society, 2008, doi:10.1103/PhysRevB.77.235428.
Main File(s)
File Name
File Title
Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach
Description
Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
Access Level
OA Open Access
Last Uploaded
2020-08-30T15:32:46Z


Export

Marked Publications

Open Data LibreCat

Web of Science

View record in Web of Science®

Search this title in

Google Scholar