Ab initio calculation of self-energy effects on optical properties of GaAs(110)

TitleAb initio calculation of self-energy effects on optical properties of GaAs(110)
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

Pulci, O (Reprint Author), Univ Roma Tor Vergata, Dipartimento Fis, INFM, Via Ric Sci, I-00133 Rome, Italy. Univ Roma Tor Vergata, Dipartimento Fis, INFM, I-00133 Rome, Italy. Ecole Polytech, CEA, UMR 7642 CNRS, Solides Irradies Lab, F-91128 Palaiseau, France.

Pulci, O, Onida, G, Del Sole, R, Reining, L
Year of Publication1998
JournalPhys. Rev. Lett.
Volume81
Keywordspaper
Abstract

We present a first-principles calculation of self-energy effects on the optical properties of the GaAs(110) surface. Three main results are obtained. (a) The self-energy shifts for the valence bands are larger for surface-localized states, at odds with the commonly assumed ``scissor operator{''} hypothesis. (b) The computed shifts display an almost linear dependence on the surface localization of the wave function; this allows us to realize a well-converged calculation of optical properties based on the GW-corrected spectrum. (c) The agreement with experimental data is improved with respect to local-density-approximation calculations.

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