Oxygen-deficient line defects in an ultrathin aluminum oxide film

M. Schmid1, M. Shishkin2, G. Kresse2, E. Napetschnig1, P. Varga1, M. Kulawik3, N. Nilius3, H.-P. Rust3, H.-J. Freund3

1 Institut für Allgemeine Physik, Technische Universität Wien, 1040 Wien, Austria
2 Institut für Materialphysik and Centre for Computational Materials Science, Universität Wien, 1090 Wien, Austria
3 Fritz-Haber Institut der MPG, 14195 Berlin, Germany

Phys. Rev. Lett. 97 (2006) 046101

A model for the straight antiphase domain boundary of the ultrathin aluminum oxide film on the NiAl(110) substrate is derived from scanning tunneling microscopy measurements and density-functional theory calculations. Although the local bonding environment of the perfect film is maintained, the structure is oxygen deficient and possesses a favorable adsorption site. The domain boundary exhibits a downwards band bending and three characteristic unoccupied electronic states, in excellent agreement with scanning tunneling spectroscopy measurements.

Corresponding author: G. Kresse. Reprints also available from M. Schmid (schmid< encoded email address >).

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