High-resolution electron energy loss spectra of reconstructed Si(100) surfaces: First-principles study (Articolo in rivista)

Type
Label
  • High-resolution electron energy loss spectra of reconstructed Si(100) surfaces: First-principles study (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.79.155447 (literal)
Alternative label
  • Caramella, Lucia (1); HOGAN, CONOR (2); Onida, Giovanni (1); DEL SOLE, RODOLFO (2); (2009)
    High-resolution electron energy loss spectra of reconstructed Si(100) surfaces: First-principles study
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Caramella, Lucia (1); HOGAN, CONOR (2); Onida, Giovanni (1); DEL SOLE, RODOLFO (2); (literal)
Pagina inizio
  • 155447 (literal)
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  • 79 (literal)
Rivista
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  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 15 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (1) Dipartimento di Fisica, European Theoretical Spectroscopy Facility (ETSF), Università degli Studi di Milano, via Celoria 16, 20133 Milano, Italy (2) Dipartimento di Fisica, European Theoretical Spectroscopy Facility (ETSF), and CNR-INFM-SMC, Università di Roma \"Tor Vergata,\" Via della Ricerca Scientifica 1, 00133 Roma, Italy (literal)
Titolo
  • High-resolution electron energy loss spectra of reconstructed Si(100) surfaces: First-principles study (literal)
Abstract
  • We present ab initio calculations of electron energy loss spectroscopy in the reflection geometry (REELS) for the Si(100) surface for which several experimental data are available. The standard surface models [p(2x1), c(4x2), and p(2x2)] are structurally very similar in nature, and precise calculations are necessary to differentiate between them. Starting from optimized geometries we compute REELS spectra within the framework of the three-layer model. We adopt several methodologies to ensure a realistic model of the experiment, including a precise partitioning of the surface and bulk dielectric functions and a numerical integration over the detector aperture. We obtain good agreement with the various available experimental energy loss and reflectance anisotropy spectra. The calculations allow us to definitively rule out the presence of the p(2x1) reconstruction. We interpret the S0 peak observed by Farrell et al. [Phys. Rev. B 30, 721 (1984)] in high resolution REELS. Furthermore, we explain the observed dependence of the spectra on temperature by inferring the presence of dimer flipping at room temperature. (literal)
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