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000062442 084__ $$2WoS$$aPhysics, Condensed Matter
000062442 1001_ $$0P:(DE-HGF)0$$aFreysoldt, C.$$b0
000062442 245__ $$aScreening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach
000062442 260__ $$aCollege Park, Md.$$bAPS$$c2008
000062442 300__ $$a235428
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000062442 440_0 $$04919$$aPhysical Review B$$v77$$x1098-0121
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000062442 520__ $$aIn the context of photoelectron spectroscopy, the GW approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have been developed for three-dimensional crystals, two-dimensional systems are typically treated in the repeated-slab approach. In this work we critically examine this approach and identify three important aspects for which the treatment of long-range screening in two dimensions differs from the bulk: (1) anisotropy of the macroscopic screening, (2) k-point sampling parallel to the surface, (3) periodic repetition and slab-slab interaction. For prototypical semiconductor (silicon) and ionic (NaCl) thin films we quantify the individual contributions of points (1) to (3) and develop robust and efficient correction schemes derived from the classic theory of dielectric screening.
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000062442 7001_ $$0P:(DE-HGF)0$$aEggert, P.$$b1
000062442 7001_ $$0P:(DE-HGF)0$$aRinke, P.$$b2
000062442 7001_ $$0P:(DE-Juel1)VDB20916$$aSchindlmayr, A.$$b3$$uFZJ
000062442 7001_ $$0P:(DE-HGF)0$$aScheffler, M.$$b4
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000062442 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.77.235428
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