Understanding the influence of defects and surface chemistry on ferroelectric switching: A ReaxFF investigation of BaTiO3

Dooman Akbarian, Dundar E. Yilmaz, Ye Cao, P. Ganesh, Ismaila Dabo, Jason Munro, Renee Van Ginhoven, Adri C.T. Van Duin

Research output: Contribution to journalArticle

4 Scopus citations


Ferroelectric materials such as barium titanate (BaTiO3) have a wide range of applications in nano scale electronic devices due to their outstanding properties. In this study, we developed an easily extendable atomistic ReaxFF reactive force field for BaTiO3 that can capture both its field-and temperature-induced ferroelectric hysteresis and corresponding changes due to surface chemistry and bulk defects. Using our force field, we were able to reproduce and explain a number of experimental observations: (1) the existence of a critical thickness of 4.8 nm below which ferroelectricity vanishes in BaTiO3; (2) migration and clustering of oxygen vacancies (OVs) in BaTiO3 and a reduction in the polarization and the Curie temperature due to the OVs; (3) domain wall interaction with the surface chemistry to influence the ferroelectric switching and polarization magnitude. This new computational tool opens up a wide range of possibilities for making predictions for realistic ferroelectric interfaces in energy-conversion, electronic and neuromorphic systems.

Original languageEnglish (US)
Pages (from-to)18240-18249
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number33
StatePublished - Jan 1 2019


All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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