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@ARTICLE{Sasioglu:22950,
author = {Sasioglu, E. and Friedrich, C. and Blügel, S.},
title = {{S}trength of the {E}ffective {C}oulomb {I}nteraction at
{M}etal and {I}nsulator {S}urfaces},
journal = {Physical review letters},
volume = {109},
issn = {0031-9007},
address = {College Park, Md.},
publisher = {APS},
reportid = {PreJuSER-22950},
pages = {146401},
year = {2012},
note = {Fruitful discussions with A. Liebsch, G. Bihlmayer, D.
Wortmann, A. Schindlmayr, and A. Lichtenstein are gratefully
acknowledged. This work has been supported by the DFG
through the Research Unit FOR-1346.},
abstract = {The effective on-site Coulomb interaction (Hubbard U)
between localized electrons at crystal surfaces is expected
to be enhanced due to the reduced coordination number and
reduced subsequent screening. By means of first principles
calculations employing the constrained random-phase
approximation we show that this is indeed the case for
simple metals and insulators but not necessarily for
transition metals and insulators that exhibit pronounced
surface states. In the latter case, the screening
contribution from surface states as well as the influence of
the band narrowing increases the electron polarization to
such an extent as to overcompensate the decrease resulting
from the reduced effective screening volume. The Hubbard U
parameter is thus substantially reduced in some cases, e.g.,
by around $30\%$ for the (100) surface of bcc Cr.},
keywords = {J (WoSType)},
cin = {IAS-1 / JARA-FIT / JARA-SIM / PGI-1},
ddc = {550},
cid = {I:(DE-Juel1)IAS-1-20090406 / $I:(DE-82)080009_20140620$ /
I:(DE-Juel1)VDB1045 / I:(DE-Juel1)PGI-1-20110106},
pnm = {Grundlagen für zukünftige Informationstechnologien},
pid = {G:(DE-Juel1)FUEK412},
shelfmark = {Physics, Multidisciplinary},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000309352300005},
doi = {10.1103/PhysRevLett.109.146401},
url = {https://juser.fz-juelich.de/record/22950},
}