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Antiphase domain boundaries (APDBs) in the (√2×√2) R45 ° reconstruction of the Fe 3O 4(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. © 2012 American Physical Society.

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Physical Review B - Condensed Matter and Materials Physics