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.
Ab initio calculation of self-energy effects on optical properties of GaAs(110) / O. Pulci, G. Onida, R. Del Sole, L. Reining. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 81:24(1998), pp. 5374-5377.
Ab initio calculation of self-energy effects on optical properties of GaAs(110)
G. OnidaSecondo
;
1998
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.Pubblicazioni consigliate
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