Comparing calculations of the second-harmonic generation (SHG) from the monohydride-terminated Si(111)(1 × 1)H surface with experimental spectra covering the two-photon energy range from 2.4 eV to 5.0 eV, we present a quantitative test of available state-of-the-art theory of surface SHG from a well-characterized semiconductor surface. We conclude that the density-functional theory within the local-density approximation approach with quasiparticle corrections leads to a semiquantitative agreement between theory and experiment and that the SHG arises from transition across bulk states which are perturbed by the surface. The calculations show that the spectra are sensitive to relaxations of the second-layer Si atoms.

Mejia, J.e., Mendoza, B.s., Palummo, M., Onida, G., Del Sole, R., Bergfeld, S., et al. (2002). Surface second-harmonic generation from Si(111)(1 × 1)H: Theory versus experiment, 66(19), 1953291-1953295.

Surface second-harmonic generation from Si(111)(1 × 1)H: Theory versus experiment

PALUMMO, MAURIZIA;
2002-01-01

Abstract

Comparing calculations of the second-harmonic generation (SHG) from the monohydride-terminated Si(111)(1 × 1)H surface with experimental spectra covering the two-photon energy range from 2.4 eV to 5.0 eV, we present a quantitative test of available state-of-the-art theory of surface SHG from a well-characterized semiconductor surface. We conclude that the density-functional theory within the local-density approximation approach with quasiparticle corrections leads to a semiquantitative agreement between theory and experiment and that the SHG arises from transition across bulk states which are perturbed by the surface. The calculations show that the spectra are sensitive to relaxations of the second-layer Si atoms.
2002
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
English
Con Impact Factor ISI
silicon; article; atomic particle; calculation; mathematical analysis; semiconductor; surface property; theory
Mejia, J.e., Mendoza, B.s., Palummo, M., Onida, G., Del Sole, R., Bergfeld, S., et al. (2002). Surface second-harmonic generation from Si(111)(1 × 1)H: Theory versus experiment, 66(19), 1953291-1953295.
Mejia, Je; Mendoza, Bs; Palummo, M; Onida, G; Del Sole, R; Bergfeld, S; Daum, W
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/53234
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