We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from self-consistent total-energy calculations within the Car-Parrinello scheme, strongly influence reflectance anisotropy spectra, showing differences between the p(2×2) and c(4×2) reconstructions. The differential reflectivity spectrum for the c(4×2) reconstruction shows a positive peak at ħω<1 eV, in agreement with experimental results.

Palummo, M., Onida, G., DEL SOLE, R., Mendoza, B. (1999). Ab initio optical properties of Si(100). PHYSICAL REVIEW. B, CONDENSED MATTER, 60(4), 2522-2527 [10.1103/PhysRevB.60.2522].

Ab initio optical properties of Si(100)

PALUMMO, MAURIZIA;ONIDA, GIOVANNI;DEL SOLE, RODOLFO;
1999-01-01

Abstract

We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from self-consistent total-energy calculations within the Car-Parrinello scheme, strongly influence reflectance anisotropy spectra, showing differences between the p(2×2) and c(4×2) reconstructions. The differential reflectivity spectrum for the c(4×2) reconstruction shows a positive peak at ħω<1 eV, in agreement with experimental results.
1999
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/03 - FISICA DELLA MATERIA
English
Palummo, M., Onida, G., DEL SOLE, R., Mendoza, B. (1999). Ab initio optical properties of Si(100). PHYSICAL REVIEW. B, CONDENSED MATTER, 60(4), 2522-2527 [10.1103/PhysRevB.60.2522].
Palummo, M; Onida, G; DEL SOLE, R; Mendoza, B
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/98595
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