First-principles study of the surfaces of zirconia

A. Christensen, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

308 Scopus citations

Abstract

We have studied the surfaces of zirconia (Formula presented) by first-principles calculations using density functional theory. We predict surface energies and relaxations for the principal surfaces of different bulk phases of zirconia. We find that the stoichiometric tetragonal(111) and monoclinic(1¯11) are the most stable surfaces. We find a strong linear correlation between surface energies before and after relaxing the surface ions. Our predicted surface energies also provide insight into the tetragonal-monoclinic phase transition in small (Formula presented) particles.

Original languageEnglish (US)
Pages (from-to)8050-8064
Number of pages15
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume58
Issue number12
DOIs
StatePublished - 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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