We investigated the stable silicon (113) surface with a 3×2 adatom-dimer-interstitial reconstruction by ab initio methods. The ground-state properties have been obtained using density-functional theory. We present the dispersion of the electronic band structure, where the surface bands have been distinguished from the projected bulk bands by calculating their localization in the slab. The optical spectra, here the reflectance anisotropy spectra (RAS), have been obtained within the independent-particle random-phase approximation. We identified surface features in the spectra, tracing them back to the responsible electronic states, and studied their localization in the slab. Theoretical results for the band structure and the RAS are compared with available experimental data.

Ab initio calculations of the optical properties of the Si(113) 3×2 adatom-dimer-interstitial surface / K. E. Gaal Nagy, G. Onida. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 75:15(2007), pp. 155331.155331.1-155331.155331.9. [10.1103/PhysRevB.75.155331]

Ab initio calculations of the optical properties of the Si(113) 3×2 adatom-dimer-interstitial surface

K.E. Gaal Nagy
Primo
;
G. Onida
Ultimo
2007

Abstract

We investigated the stable silicon (113) surface with a 3×2 adatom-dimer-interstitial reconstruction by ab initio methods. The ground-state properties have been obtained using density-functional theory. We present the dispersion of the electronic band structure, where the surface bands have been distinguished from the projected bulk bands by calculating their localization in the slab. The optical spectra, here the reflectance anisotropy spectra (RAS), have been obtained within the independent-particle random-phase approximation. We identified surface features in the spectra, tracing them back to the responsible electronic states, and studied their localization in the slab. Theoretical results for the band structure and the RAS are compared with available experimental data.
Silicon ; elemental semiconductors ; surface reconstruction ; ab initio calculations ; ultraviolet spectra ; visible spectra ; infrared spectra ; ground states ; surface states ; density functional theory ; band structure ; RPA calculations ; surface dynamics
Settore FIS/03 - Fisica della Materia
2007
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/35469
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