Publications in Scientific Journals:
G. Parkinson, T. Manz, Z. Novotny, P. Sprunger, R. Kurtz, M. Schmid, D. Scholl, U. Diebold:
"Antiphase domain boundaries at the Fe3O4(001) surface";
Physical Review B,
Antiphase domain boundaries (APDBs) in the (
2)R45◦ reconstruction of the Fe3O4(001) surface
were investigated using scanning tunneling microscopy (STM) and density functional theory [(DFT) + U]
calculations. The equilibrium structure of the APDBs is interpreted in terms of the distorted B-layer model
for the (
2)R45◦ reconstruction in which a lattice distortion couples to charge order in the subsurface
layers. The APDBs are observed after prolonged annealing at 700 ◦C, indicating that they are extremely stable.
DFT + U calculations reveal that the APDB structure is linked to a disruption in the subsurface charge-order
pattern, leading to an enrichment of Fe2+ cations at the APDB. Simulated STM images reproduce the appearance
of the APDBs in the experimental data and reveal that they are preferential adsorption sites for hydrogen atoms.
Created from the Publication Database of the Vienna University of Technology.