Defect clusters in wustite Fe1-xO

M. R. Press*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

74 Scopus citations

Abstract

The electronic structure and stabilization energy of isolated defects and defect clusters in wustite Fe1-xO is studied by the first-principles local-density theory. The embedded-cluster model is used to obtain linear combination of atomic orbitals expansions of one-electron properties in the discrete-variational scheme. The stability of the 4:1 interstitial cluster relative to simple defects is verified, and the tendency of 4:1 clusters to aggregate is explored. Open edge- and vertex-shared aggregates which permit the close approach of charge-compensating Fe3+ ions are found to be energetically favored.

Original languageEnglish (US)
Pages (from-to)4438-4454
Number of pages17
JournalPhysical Review B
Volume35
Issue number9
DOIs
StatePublished - 1987

ASJC Scopus subject areas

  • Condensed Matter Physics

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