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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, 85 (2012), 1954501 - 1954507.

Antiphase domain boundaries (APDBs) in the (
√
2 ×
√
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 ×
√
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.