%0 Journal Article
%A Sakuma, R.
%A Friedrich, C.
%A Miyake, T.
%A Blügel, S.
%A Aryasetiawan, F.
%T GW calculations including spin-orbit coupling: Application to Hg chalcogenides
%J Physical review / B
%V 84
%N 8
%@ 1098-0121
%C College Park, Md.
%I APS
%M PreJuSER-16690
%P 085144
%D 2011
%Z 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.
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000294401600008
%R 10.1103/PhysRevB.84.085144
%U https://juser.fz-juelich.de/record/16690