Comparative study of polar perovskite surfaces

E. A. Kotomin, E. Heifets, S. Dorfman, D. Fuks, A. Gordon, J. Maier

Research output: Contribution to journalConference articlepeer-review

Abstract

A novel model of the "zig-zag" (110) polar surface termination of ABO3 perovskites is suggested and analyzed. Classical shell model calculations for BaTiO3, SrTiO3 and LaMnO3 show that such the (1×2) (110) surface reconstruction has the lowest energy, comparable to that for the (100) surfaces. The calculated surface energy reaches the saturation only when 6-8 atomic near-surface planes are allowed to relax. Surface relaxation leads to the formation of considerable dipole moment perpendicular to the surface. The predicted surface polarization of thin perovskite films, even in the cubic phase, could affect their dielectric properties.

Original languageEnglish
Pages (from-to)231-235
Number of pages5
JournalSurface Science
Volume566-568
Issue number1-3 PART 1
DOIs
StatePublished - 20 Sep 2004
EventProceedings of the 22nd European Conference on Surface Science - Prague, Czech Republic
Duration: 7 Sep 200312 Sep 2003

Bibliographical note

Funding Information:
This study was partly supported by German–Israeli Foundation (GIF grant G-703-41.10/2001 to EK, SD and AG) and by US Army Research Office (ARO-MURI:DAAD19-01-1-0517, E. Heifets). Authors are indebted to R. Catlow and A.M. Stoneham for fruitful discussions.

Keywords

  • Single crystal surfaces
  • Surface electronic phenomena (work function, surface potential, surface states, etc.)
  • Surface energy
  • Surface relaxation and reconstruction
  • Surface structure, morphology, roughness, and topography

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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