Abstract
We determined the atomic structures and energies of 109°, 180°, and 71° domain walls in , combining density functional 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 () follow the sequence 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.
- Received 18 April 2013
DOI:https://doi.org/10.1103/PhysRevLett.110.267601
© 2013 American Physical Society