Faculté des sciences

Use of angle-resolved photoemission and density functional theory for surface structural analysis of YSi2

Koitzsch, Christian ; Bovet, M. ; Garnier, Michael Bernard Gunnar ; Aebi, Philipp ; Rogero, C. ; Martín-Gago, J. A.

In: Surface Science, 2004, vol. 566-568, no. 2, p. 1047-1051

The atomic structure of two-dimensional yttrium silicide epitaxially grown on Si(1 1 1) was investigated by means of density functional theory calculations and angle-resolved photoemission experiments. The obtained accuracy of the calculations allowed to discriminate different surface arrangements in a quantitative way via comparing their theoretical band structure to the experimental result.... Plus

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    Summary
    The atomic structure of two-dimensional yttrium silicide epitaxially grown on Si(1 1 1) was investigated by means of density functional theory calculations and angle-resolved photoemission experiments. The obtained accuracy of the calculations allowed to discriminate different surface arrangements in a quantitative way via comparing their theoretical band structure to the experimental result. Theoretically we find significant changes in the dispersion of a surface localized band upon varying the thickness of the topmost silicon bilayer. For a thickness of 0.4 Å of the topmost silicon bilayer a strong asymmetry of the surface localized band with respect to ‾Γ is found, while a thickness of 0.8 Å yields a more symmetric dispersion of the band. By comparison with the experimental photoemission results, which show a rather symmetric band around ‾Γ, we can conclude that the topmost bilayer has a thickness of 0.8 Å.