First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite
First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite
Lubk, A.; Gemming, S.; Spaldin, N. A.
Abstract
We present a first-principles density-functional study of the structural, electronic, and magnetic properties of the ferroelectric domain walls in multiferroic BiFeO3. We find that domain walls in which the rotations of the oxygen octahedra do not change their phase when the polarization reorients are the most favorable and of these, the 109° domain wall centered around the BiO plane has the lowest energy. The 109° and 180° walls have a significant change in the component of their polarization perpendicular to the wall; the corresponding step in the electrostatic potential is consistent with a recent report of electrical conductivity at the domain walls. Finally, we show that changes in the Fe-O-Fe bond angles at the domain walls cause changes in the canting of the Fe magnetic moments which can enhance the local magnetization at the domain walls.
Keywords: Bismuth ferrite; multiferroic; ferroic; domain wall; boundary; density-functional; calculation; conductivity
-
Physical Review B 80(2009), 104110
DOI: 10.1103/PhysRevB.80.104110
Cited 230 times in Scopus -
Poster
DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM) 2010, 21.-26.03.2010, Regensburg, Deutschland
Permalink: https://www.hzdr.de/publications/Publ-13184