Atomic-level simulation of ferroelectricity in oxides: Current status and opportunities

Simon R. Phillpot, Susan B. Sinnott, Aravind Asthagiri

Research output: Chapter in Book/Report/Conference proceedingChapter

26 Scopus citations


Atomic-level simulations are providing powerful insights into the properties of ferroelectric materials. In particular, we illustrate the effect of the strong coupling among the dipole moment, strain, and microstructure (both physical and chemical) in thin films, nanostructures, superlattices, and solid solutions of ferroelectrics. We assess the domain of validity of the atomic-level approach relative to other theoretical and computational approaches. We identify the strengths and weaknesses of the current generation of interatomic potentials and suggest strategies for improving their performance. We also identify application areas in which atomic-level simulation promises to play an important role.

Original languageEnglish (US)
Title of host publicationAnnual Review of Materials Research
EditorsDavid Clarke, Manfred Ruehle, Venkatraman Gopalan
Number of pages32
Publication statusPublished - Oct 5 2007

Publication series

NameAnnual Review of Materials Research
ISSN (Print)1531-7331


All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Phillpot, S. R., Sinnott, S. B., & Asthagiri, A. (2007). Atomic-level simulation of ferroelectricity in oxides: Current status and opportunities. In D. Clarke, M. Ruehle, & V. Gopalan (Eds.), Annual Review of Materials Research (pp. 239-270). (Annual Review of Materials Research; Vol. 37).