TY  - JOUR
AU  - Freysoldt, C.
AU  - Eggert, P.
AU  - Rinke, P.
AU  - Schindlmayr, A.
AU  - Scheffler, M.
TI  - Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach
JO  - Physical review / B
VL  - 77
IS  - 23
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-62442
SP  - 235428
PY  - 2008
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000257289500118
DO  - DOI:10.1103/PhysRevB.77.235428
UR  - https://juser.fz-juelich.de/record/62442
ER  -