<div class="csl-bib-body">
<div class="csl-entry">Parkinson, G. S., Manz, T. A., Novotny, Z., Sprunger, P. T., Kurtz, R. L., Schmid, M., Sholl, D. S., & Diebold, U. (2012). Antiphase domain boundaries at the Fe₃O₄(001) surface. <i>Physical Review B</i>, <i>85</i>(19), Article 195450. https://doi.org/10.1103/physrevb.85.195450</div>
</div>
-
dc.identifier.issn
2469-9950
-
dc.identifier.uri
http://hdl.handle.net/20.500.12708/163607
-
dc.description.abstract
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.
en
dc.language.iso
en
-
dc.publisher
AMER PHYSICAL SOC
-
dc.relation.ispartof
Physical Review B
-
dc.subject
Condensed Matter Physics
en
dc.subject
Electronic, Optical and Magnetic Materials
en
dc.subject
Antiphase domain boundaries
en
dc.title
Antiphase domain boundaries at the Fe₃O₄(001) surface
