Mixed Bloch-Néel-Ising character of 180°ferroelectric domain walls

Donghwa Lee, Rakesh K. Behera, Pingping Wu, Haixuan Xu, Susan B. Sinnott, Simon R. Phillpot, Long-qing Chen, Venkatraman Gopalan

Research output: Contribution to journalArticle

103 Citations (Scopus)

Abstract

Ferroelectric 180°domain walls are well-known to be predominantly Ising-like. Using density functional theory, and molecular dynamics simulations, the 180°domain walls in prototypical ferroelectrics lead titanate (PbTiO3) and lithium niobate (LiNbO3) are shown to have mixed character; while predominantly Ising-like, they also manifest some Bloch- and Néel-like character. Phase-field calculations show that such mixed wall character can be dramatically enhanced in nanoscale thin film heterostructures such as BaTiO3 / SrTiO3, where the internal wall structure can form polarization vortices. Such mixed character walls can be expected to exhibit dynamical wall properties distinct from pure Ising walls.

Original languageEnglish (US)
Article number060102
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number6
DOIs
StatePublished - Aug 12 2009

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Domain walls
Ferroelectric materials
domain wall
Density functional theory
Heterojunctions
Molecular dynamics
Vortex flow
Lithium
Polarization
Thin films
Computer simulation
lithium niobate
lithium niobates
vortices
molecular dynamics
density functional theory
polarization
thin films
strontium titanium oxide
lead titanate

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Mixed Bloch-N{\'e}el-Ising character of 180°ferroelectric domain walls",
abstract = "Ferroelectric 180°domain walls are well-known to be predominantly Ising-like. Using density functional theory, and molecular dynamics simulations, the 180°domain walls in prototypical ferroelectrics lead titanate (PbTiO3) and lithium niobate (LiNbO3) are shown to have mixed character; while predominantly Ising-like, they also manifest some Bloch- and N{\'e}el-like character. Phase-field calculations show that such mixed wall character can be dramatically enhanced in nanoscale thin film heterostructures such as BaTiO3 / SrTiO3, where the internal wall structure can form polarization vortices. Such mixed character walls can be expected to exhibit dynamical wall properties distinct from pure Ising walls.",
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Mixed Bloch-Néel-Ising character of 180°ferroelectric domain walls. / Lee, Donghwa; Behera, Rakesh K.; Wu, Pingping; Xu, Haixuan; Sinnott, Susan B.; Phillpot, Simon R.; Chen, Long-qing; Gopalan, Venkatraman.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 80, No. 6, 060102, 12.08.2009.

Research output: Contribution to journalArticle

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AU - Lee, Donghwa

AU - Behera, Rakesh K.

AU - Wu, Pingping

AU - Xu, Haixuan

AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

AU - Chen, Long-qing

AU - Gopalan, Venkatraman

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