Work

G W calculations including spin-orbit coupling: Application to Hg chalcogenides

Year: 2011

Type: article

Abstract: We present self-energy calculations for Hg chalcogenides (Hg$X$, $X=\text{S}$, 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 ${\ensuremath{\Gamma}}_{6}$ 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.

Source: Physical Review B

DOI: 10.1103/physrevb.84.085144

Authors: R. Sakuma, C. Friedrich, T. Miyake, S. Blügel, F. Aryasetiawan

Institutions: Chiba University, National Institute of Advanced Industrial Science and Technology, Forschungszentrum Jülich, Jülich Aachen Research Alliance, Japan Science and Technology Agency

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Deutsche Forschungsgemeinschaft, Harvard Graduate School of Education, Japan Society for the Promotion of Science

OpenAlex ID: W1986013456

FWCI: 5.668

Cites: 53

Cited by: 106

Related to: 10