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

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

2008-01-11

arxiv.org/abs/0801.1714v2

Phys. Rev. B 77, 235428 (2008)

Physics

Condensed Matter

Materials Science

11 pages, 10 figures, PRB accepted

Scientific paper

10.1103/PhysRevB.77.235428

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) $\mathbf k$-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.

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