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@ARTICLE{Sakuma:16690,
author = {Sakuma, R. and Friedrich, C. and Miyake, T. and Blügel, S.
and Aryasetiawan, F.},
title = {{GW} calculations including spin-orbit coupling:
{A}pplication to {H}g chalcogenides},
journal = {Physical review / B},
volume = {84},
number = {8},
issn = {1098-0121},
address = {College Park, Md.},
publisher = {APS},
reportid = {PreJuSER-16690},
pages = {085144},
year = {2011},
note = {Fruitful discussions with G. Bihlmayer are gratefully
acknowledged. This work was supported by "Materials Design
through Computics: Complex Correlation and Non-Equilibrium
Dynamics,' A Grant in Aid for Scientific Research on
Innovative Areas, and the Global Center-of-Excellence
program (G-03) of MEXT Japan. We further acknowledge
financial support from the Deutsche Forschungsgemeinschaft
through the Priority Program 1145. Part of the calculations
were performed at the Supercomputer Center of ISSP, Japan.},
abstract = {We present self-energy calculations for Hg chalcogenides
(HgX, X = S, Se, and Te) with inverted band structures using
an explicit spin-dependent formulation of the GW
approximation. Spin-orbit coupling is fully taken into
account in calculating the single-particle Green function G
and the screened interaction W. We have found, apart from an
upward shift of the occupied conductionlike Gamma(6) state
by about 0.7 eV, an enhancement of spin-orbit splitting by
about 0.1 eV, in good agreement with experiment. This
renormalization originates mainly from spin-orbit induced
changes in G rather than W, which is affected only little by
spin-orbit coupling.},
keywords = {J (WoSType)},
cin = {IAS-1 / PGI-1 / JARA-FIT / JARA-SIM},
ddc = {530},
cid = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
$I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
pnm = {Grundlagen für zukünftige Informationstechnologien},
pid = {G:(DE-Juel1)FUEK412},
shelfmark = {Physics, Condensed Matter},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000294401600008},
doi = {10.1103/PhysRevB.84.085144},
url = {https://juser.fz-juelich.de/record/16690},
}