GW calculations including spin-orbit coupling: Application to Hg chalcogenides

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    PLANE-WAVE METHOD;    BAND-STRUCTURE;    ELECTRON-GAS;    QUANTUM-WELLS;    BASIS-SET;    SYSTEMS;    METALS;    SEMICONDUCTORS;   

DOI  :  10.1103/PhysRevB.84.085144

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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