State mixing for quasiparticles at surfaces: Nonperturbative GW approximation

TitleState mixing for quasiparticles at surfaces: Nonperturbative GW approximation
Publication TypePalaiseau Article
Acknowledgements

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Author Address

Pulci, O (Reprint Author), Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany. Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany. Univ Roma Tor Vergata, Dipartimento Fis, Ist Nazl Fis Mat, I-00133 Rome, Italy. Ecole Polytech, CEA, Solides Irradies Lab, CNRS,UMR 7642, Palaiseau, France.

Pulci, O, Bechstedt, F, Onida, G, Del Sole, R, Reining, L
Year of Publication1999
JournalPhys. Rev. B
Volume60
Keywordspaper
Abstract

We present ab initio calculations for both the wave functions and the energies of single quasiparticles. The conventional quasiparticle approach evaluates energy-level corrections to first order in the difference between the self-energy and the Kohn-Sham exchange-correlation potential. Here,we also recalculate the quasiparticle states. At the example of the GaAs(110) surface we show that this nonperturbative treatment is important far surfaces with electronic states close in energy but different with respect to their localization. As a sensitive observable the reflectance anisotropy is studied. {[}S0163-1829(99)15947-2].

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