Surface relaxation in ferroelectric perovskites: An atomistic study

Simon Dorfman, Eugene Heifets, David Fuks, Eugene Kotomin, Joshua Felsteiner

Research output: Contribution to journalConference articlepeer-review

3 Scopus citations

Abstract

The effect of the [001] surface relaxation on the polarization of the paraelectric BaTiO3 is simulated in the framework of the shell model. Our atomistic simulations show a large polarization of ions in the first several layers nearby the surface and confirm the possibility of co-existence of Ti-and Ba-terminated [001] BaTiO3 surfaces which have very close surface energies.

Original languageEnglish
Pages (from-to)219-224
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume459
StatePublished - 1 Jan 1997
Externally publishedYes
EventProceedings of the 1996 MRS Fall Symposium - Boston, MA, USA
Duration: 2 Dec 19965 Dec 1996

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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