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.
Pulci, O., Onida, G., DEL SOLE, R., Reining, L. (1998). Ab initio calculation of self-energy effects on optical properties of GaAs(110). PHYSICAL REVIEW LETTERS, 81(24), 5374-5377 [10.1103/PhysRevLett.81.5374].
Ab initio calculation of self-energy effects on optical properties of GaAs(110)
PULCI, OLIVIA;ONIDA, GIOVANNI;DEL SOLE, RODOLFO;
1998-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
