Ab Initio Calculation of Self-Energy Effects on Optical Properties of GaAs(110)

Olivia Pulci, Giovanni Onida, Rodolfo Del Sole, and Lucia Reining
Phys. Rev. Lett. 81, 5374 – Published 14 December 1998
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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.

  • Received 6 July 1998

DOI:https://doi.org/10.1103/PhysRevLett.81.5374

©1998 American Physical Society

Authors & Affiliations

Olivia Pulci, Giovanni Onida, and Rodolfo Del Sole

  • Istituto Nazionale per la Fisica della Materia, Dipartimento di Fisica dell' Universitá di Roma Tor Vergata, Via della Ricerca Scientifica, I–00133 Roma, Italy

Lucia Reining

  • Laboratoire des Solides Irradiés, UMR7642 CNRS–CEA, École Polytechnique, F-91128 Palaiseau, France

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Issue

Vol. 81, Iss. 24 — 14 December 1998

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