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M. Schmid, M. Shishkin, G. Kresse, E. Napetschnig, P. Varga, M. Kulawik, N. Nilius, H.-P. Rust, H. Freund:
"Oxygen-Deficient Line Defects in an Ultrathin Aluminum Oxide Film";
Physical Review Letters, 97 (2006), 0461011 - 0461014.

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).

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