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

MPS-Authors
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Freysoldt,  Christoph
Theory, Fritz Haber Institute, Max Planck Society;

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Eggert,  Philipp
Theory, Fritz Haber Institute, Max Planck Society;

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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

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Schindlmayr,  Arno
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

360759.pdf
(Preprint), 365KB

PRB-77-235428-2008.pdf
(Publisher version), 281KB

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Citation

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): 235428. doi:10.1103/PhysRevB.77.235428.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-FC9C-A
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 (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.