Vacancy and defect structures in metal oxides

D. E. Ellis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The self-consistent local density (LD) theory is used to model vacancy and defect structures in metal oxides by use of the embedded cluster scheme. LCAO-MO expansions of cluster orbitals are obtained by the DV-Xα discrete variational method, and used to characterize energy levels, charge distributions, X-ray absorption and cohesive energies. Examples are drawn from recent work on transition metal monoxides such as Fe1-xO, ceramic materials such as yttrium-stabilized zirconia, and the alumina/ruby system. It is shown that in addition to predicting spectroscopic properties, LD theory has now reached a stage of implementation where lattice stability and local site geometry can be usefully explored.

Original languageEnglish (US)
Pages (from-to)303-307
Number of pages5
JournalPhysics and Chemistry of Minerals
Volume14
Issue number4
DOIs
StatePublished - May 1 1987

ASJC Scopus subject areas

  • Materials Science(all)
  • Geochemistry and Petrology

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