We present a first-principles calculation of the dynamical properties of the Be (10 (1) over bar 0) surface, as obtained by state-of-the-art density functional perturbation theory. While calculations based on truncated bulk models do not agree with recent electron energy loss spectroscopy experimental measurements, failing to predict even the Rayleigh wave dispersion at zone boundaries, our fully ab initio calculation predicts the correct energies for these and other surface modes. Some of the measured resonances around the Brillouin zone center do not correspond to single localized surface modes but can be identified as due to a high surface density of vibrational states. (C) 2000 Elsevier Science B.V. All rights reserved.

Ab initio study of Be (1010) surface dynamical properties / Lazzeri, M.; de Gironcoli, S.. - In: SURFACE SCIENCE. - ISSN 0039-6028. - 454-456:(2000), pp. 442-446. [10.1016/S0039-6028(00)00168-0]

Ab initio study of Be (1010) surface dynamical properties

de Gironcoli, S.
2000-01-01

Abstract

We present a first-principles calculation of the dynamical properties of the Be (10 (1) over bar 0) surface, as obtained by state-of-the-art density functional perturbation theory. While calculations based on truncated bulk models do not agree with recent electron energy loss spectroscopy experimental measurements, failing to predict even the Rayleigh wave dispersion at zone boundaries, our fully ab initio calculation predicts the correct energies for these and other surface modes. Some of the measured resonances around the Brillouin zone center do not correspond to single localized surface modes but can be identified as due to a high surface density of vibrational states. (C) 2000 Elsevier Science B.V. All rights reserved.
2000
454-456
442
446
https://www.sciencedirect.com/science/article/pii/S0039602800001680?via%3Dihub
Lazzeri, M.; de Gironcoli, S.
File in questo prodotto:
File Dimensione Formato  
SS-454-456-442-2000.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Non specificato
Dimensione 366.64 kB
Formato Adobe PDF
366.64 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13197
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 17
  • ???jsp.display-item.citation.isi??? 15
social impact