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We determined the atomic structures and energies of 109°, 180°, and 71° domain walls in BiFeO3, combining density functional theory+U calculations and aberration-corrected transmission electron microscopy images. We find a substantial Bi sublattice shift and a rather uniform Fe sublattice across the walls. The calculated wall energies (γ) follow the sequence γ109<γ180<γ71 for the 109°, 180°, and 71° walls. We attribute the high 71° wall energy to an opposite tilting rotation of the oxygen octahedra and the low 109° wall energy to the opposite twisting rotation of the oxygen octahedra across the domain walls.

physical review letters

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>BiFeO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>Domain Wall Energies and Structures: A Combined Experimental and Density Functional<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mtext mathvariant="normal">Theory</mml:mtext><mml:mo mathvariant="bold">+</mml:mo><mml:mi mathvariant="bold">U</mml:mi></mml:math>Study

BiFeO3Domain Wall Energies and Structures: A Combined Experimental and Density FunctionalTheory+UStudy