First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite

By Axel Lubk, S. Gemming, N. Spaldin. 2009

218 citations recorded by the source corpus.

We present a first-principles density-functional study of the structural, electronic, and magnetic properties of the ferroelectric domain walls in multiferroic ${\text{BiFeO}}_{3}$. 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 $109\ifmmode^\circ\else\textdegree\fi{}$ domain wall centered around the BiO plane has the lowest energy. The $109\ifmmode^\circ\else\textdegree\fi{}$ and $180\ifmmode^\circ\else\textdegree\fi{}$ 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.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry, Oceanography

View Paper: https://www.semanticscholar.org/paper/f46c96f3c2b995f982d2404e52bde64ac73806b4

How researchers see this paper

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In Electronic, Optical and Magnetic Materials

1. Ramamoorthy Ramesh
2. G. Catalán
3. J. Scott
4. L. Martin
5. S. Dong
6. Zhifeng Ren
7. Y. Chu
8. S. Cheong

In Materials Chemistry

1. Ramamoorthy Ramesh
2. J. Scott
3. L. Martin
4. S. Cheong
5. S. Dong
6. G. Catalán
7. Y. Chu
8. Zhifeng Ren

In Oceanography

1. Y. Chu
2. Ramamoorthy Ramesh
3. S. Dong

Citations in the corpus

• Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology (2015, background): “The underlying mechanism may be a ferroelectricity-related tuning of the bandgap at domain walls [432], or defects trapped at the domain walls [428].”
• Domain wall nanoelectronics (2012, background): “Meanwhile, Lubk, Gemming, and Spaldin (2009) calculated the octahedral rotations, polarization profile, and band gap across the domain walls of BiFeO3, and Gonçalves-Ferreira et al. (2008) calculated the polar displacements inside the ferroelastic walls of CaTiO3.”
• Above-bandgap voltages from ferroelectric photovoltaic devices. (2010, result): “Detailed analyses of the atomic structure at these domain walls reveal a wall width of 1–2 nm, consistent with previous wor”