TY  - JOUR
AU  - Sakuma, R.
AU  - Friedrich, C.
AU  - Miyake, T.
AU  - Blügel, S.
AU  - Aryasetiawan, F.
TI  - GW calculations including spin-orbit coupling: Application to Hg chalcogenides
JO  - Physical review / B
VL  - 84
IS  - 8
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-16690
SP  - 085144
PY  - 2011
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000294401600008
DO  - DOI:10.1103/PhysRevB.84.085144
UR  - https://juser.fz-juelich.de/record/16690
ER  -