Flexoelectricity and ferroelectric domain wall structures: Phase-field modeling and DFT calculations

Yijia Gu, Menglei Li, Anna N. Morozovska, Yi Wang, Eugene A. Eliseev, Venkatraman Gopalan, Long-qing Chen

Research output: Contribution to journalArticle

52 Citations (Scopus)

Abstract

We show that flexoelectric effect is responsible for the non-Ising character of a 180° ferroelectric domain wall. The wall, long considered being of Ising type, contains both Bloch- and Néel-type polarization components. Using the example of classic ferroelectric BaTiO3, and by incorporating the flexoelectric effect into a phase-field model, it is demonstrated that the flexoelectric effect arising from stress inhomogeneity around the domain wall leads to the additional Bloch and Néel polarization components. The magnitudes of these additional components are two or three magnitudes smaller than the Ising component, and they are determined by the competing depolarization and flexoelectric fields. Our results from phase-field model are consistent with the atomistic scale calculations. The results prove the critical role of flexoelectricity in defining the internal structure of ferroelectric domain walls.

Original languageEnglish (US)
Article number174111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number17
DOIs
StatePublished - May 27 2014

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Domain walls
Phase structure
Discrete Fourier transforms
Ferroelectric materials
domain wall
Polarization
Depolarization
polarization
depolarization
inhomogeneity

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Flexoelectricity and ferroelectric domain wall structures: Phase-field modeling and DFT calculations",
abstract = "We show that flexoelectric effect is responsible for the non-Ising character of a 180° ferroelectric domain wall. The wall, long considered being of Ising type, contains both Bloch- and N{\'e}el-type polarization components. Using the example of classic ferroelectric BaTiO3, and by incorporating the flexoelectric effect into a phase-field model, it is demonstrated that the flexoelectric effect arising from stress inhomogeneity around the domain wall leads to the additional Bloch and N{\'e}el polarization components. The magnitudes of these additional components are two or three magnitudes smaller than the Ising component, and they are determined by the competing depolarization and flexoelectric fields. Our results from phase-field model are consistent with the atomistic scale calculations. The results prove the critical role of flexoelectricity in defining the internal structure of ferroelectric domain walls.",
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Flexoelectricity and ferroelectric domain wall structures : Phase-field modeling and DFT calculations. / Gu, Yijia; Li, Menglei; Morozovska, Anna N.; Wang, Yi; Eliseev, Eugene A.; Gopalan, Venkatraman; Chen, Long-qing.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 89, No. 17, 174111, 27.05.2014.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Flexoelectricity and ferroelectric domain wall structures

T2 - Phase-field modeling and DFT calculations

AU - Gu, Yijia

AU - Li, Menglei

AU - Morozovska, Anna N.

AU - Wang, Yi

AU - Eliseev, Eugene A.

AU - Gopalan, Venkatraman

AU - Chen, Long-qing

PY - 2014/5/27

Y1 - 2014/5/27

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AB - We show that flexoelectric effect is responsible for the non-Ising character of a 180° ferroelectric domain wall. The wall, long considered being of Ising type, contains both Bloch- and Néel-type polarization components. Using the example of classic ferroelectric BaTiO3, and by incorporating the flexoelectric effect into a phase-field model, it is demonstrated that the flexoelectric effect arising from stress inhomogeneity around the domain wall leads to the additional Bloch and Néel polarization components. The magnitudes of these additional components are two or three magnitudes smaller than the Ising component, and they are determined by the competing depolarization and flexoelectric fields. Our results from phase-field model are consistent with the atomistic scale calculations. The results prove the critical role of flexoelectricity in defining the internal structure of ferroelectric domain walls.

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