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000016690 1001_ $$0P:(DE-HGF)0$$aSakuma, R.$$b0
000016690 245__ $$aGW calculations including spin-orbit coupling: Application to Hg chalcogenides
000016690 260__ $$aCollege Park, Md.$$bAPS$$c2011
000016690 300__ $$a085144
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000016690 500__ $$3POF3_Assignment on 2016-02-29
000016690 500__ $$aFruitful 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.
000016690 520__ $$aWe 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.
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