This title appears in the Scientific Report :
2011
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.84.085144 in citations.
Please use the identifier: http://hdl.handle.net/2128/10918 in citations.
GW calculations including spin-orbit coupling: Application to Hg chalcogenides
GW calculations including spin-orbit coupling: Application to Hg chalcogenides
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 i...
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Personal Name(s): | Sakuma, R. |
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Friedrich, C. / Miyake, T. / Blügel, S. / Aryasetiawan, F. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 84 84 (2011 2011) 8 8, S. 085144 085144 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
085144 |
DOI: |
10.1103/PhysRevB.84.085144 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
84 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/10918 in citations.
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. |