Ab initio calculation of self-energy effects on optical properties of GaAs(110)
Title | Ab initio calculation of self-energy effects on optical properties of GaAs(110) |
Publication Type | Palaiseau 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 | |
Publisher | AMERICAN PHYSICAL SOC |
Year of Publication | 1998 |
Journal | Phys. Rev. Lett. |
Volume | 81 |
Type of Work | Article |
Keywords | paper |
Pagination | 5374-5377 |
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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