Open AccessAntiphase domain boundaries at the Fe3 4
Author(s) -
Gareth S. Parkinson,
Thomas A. Manz,
Zbyněk Novotný,
Phillip Sprunger,
Richard L. Kurtz,
Michael Schmid,
David S. Sholl,
Ulrike Diebold
Publication year - 2012
Publication title -
physical review b
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.85.195450
Subject(s) - order (exchange) , domain (mathematical analysis) , charge (physics) , crystallography , physics , lattice (music) , scanning tunneling microscope , annealing (glass) , condensed matter physics , materials science , combinatorics , thermodynamics , mathematics , chemistry , quantum mechanics , mathematical analysis , finance , acoustics , economics
Antiphase domain boundaries (APDBs) in the (√2 ×√2)R45◦ reconstruction of the Fe3O4(001) surfacewere 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 modelfor the (√2 ×√2)R45◦ reconstruction in which a lattice distortion couples to charge order in the subsurfacelayers. 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-orderpattern, leading to an enrichment of Fe2+ cations at the APDB. Simulated STM images reproduce the appearanceof the APDBs in the experimental data and reveal that they are preferential adsorption sites for hydrogen atoms
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