Ab initio reflectance difference spectra of the bare and adsorbate covered Cu(110) surfaces

Autor(en)

Judith Harl, Georg Kresse, L D Sun, Michael Hohage, Peter Zeppenfeld

Abstrakt

The reflectance difference spectra of the bare Cu(110) surface, of the oxygen induced (2 x 1) O reconstruction, and of the carbon monoxide covered Cu(110) surface are calculated using density functional theory and the independent particle approximation. Generally, good agreement with experiment is found at energies below 2 eV, where a resonance between two surface states dominates the spectrum for the bare surface. The resonance is progressively quenched from the bare surface, over the oxygen covered surface, to the CO covered surface. At higher energies, a rather deep minimum in the reflectance difference spectrum is calculated for all three surfaces, which agrees qualitatively with experiment, but details such as the shape and depth of the minimum are not in good agreement with experiment. We argue that a treatment beyond standard density functional theory is required at higher energies, in particular, for adsorbate covered surfaces. The calculated spectra and the surface band structures are carefully analyzed with respect to transitions between specific electronic states, confirming previous experimental and theoretical assignments. An essential result of the study is that the anisotropy of the intraband plasma frequency tensor (Drude-like term) is important and must be calculated on the same level of theory as the interband contributions to the dielectric function. Only then the results converge with increasing layer numbers. © 2007 The American Physical Society.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Johannes Kepler Universität Linz

Journal

Physical Review B

Band

76

Anzahl der Seiten

9

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.76.035436

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/984d8c8f-5e9c-48c7-9da1-5ca368918e24