Abstract
Antiphase domain boundaries (APDBs) in the reconstruction of the FeO(001) surface were investigated using scanning tunneling microscopy (STM) and density functional theory [(DFT) + ] calculations. The equilibrium structure of the APDBs is interpreted in terms of the distorted -layer model for the 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 + calculations reveal that the APDB structure is linked to a disruption in the subsurface charge-order pattern, leading to an enrichment of Fe 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.
- Received 17 January 2012
DOI:https://doi.org/10.1103/PhysRevB.85.195450
©2012 American Physical Society