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.
%0 Journal Article
%1 wang2013bifeo
%A Wang, Yi
%A Nelson, Chris
%A Melville, Alexander
%A Winchester, Benjamin
%A Shang, Shunli
%A Liu, Zi-Kui
%A Schlom, Darrell G
%A Pan, Xiaoqing
%A Chen, Long-Qing
%D 2013
%I APS
%J Physical review letters
%K BiFeO3 domain_walls experiment ferroelectric_photovoltaics theory
%N 26
%P 267601
%T BiFeO3 domain wall energies and structures: a combined experimental and density functional theory+U study
%V 110
%X 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.
@article{wang2013bifeo,
abstract = {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.},
added-at = {2018-08-19T23:34:45.000+0200},
author = {Wang, Yi and Nelson, Chris and Melville, Alexander and Winchester, Benjamin and Shang, Shunli and Liu, Zi-Kui and Schlom, Darrell G and Pan, Xiaoqing and Chen, Long-Qing},
biburl = {https://www.bibsonomy.org/bibtex/2a512ab89e6a6db7e83dc68a220a3ceee/skoerbel},
interhash = {a641985cdeb574745643b506a5316c43},
intrahash = {a512ab89e6a6db7e83dc68a220a3ceee},
journal = {Physical review letters},
keywords = {BiFeO3 domain_walls experiment ferroelectric_photovoltaics theory},
number = 26,
pages = 267601,
publisher = {APS},
timestamp = {2018-08-19T23:56:31.000+0200},
title = {BiFeO3 domain wall energies and structures: a combined experimental and density functional theory+U study},
volume = 110,
year = 2013
}