Nature of defect structure in CoO

P. K. Khowash*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

The defect structure in CoO is examined in an embedded-molecular-cluster model. The point-defect model with isolated vacancies on either metal or oxygen sites is evaluated and compared with more complex defect structures. We calculate the electronic structure of 4:1 interstitial defects and some of their aggregates in CoO. The binding energy is determined to reveal the most stable defect structure, which is the 4:1 tetrahedral complex in this case. Mulliken population analysis and volume integration confirm the formation of a Co3+ cation at the tetrahedral site.

Original languageEnglish (US)
Pages (from-to)3394-3399
Number of pages6
JournalPhysical Review B
Volume36
Issue number6
DOIs
StatePublished - Jan 1 1987

ASJC Scopus subject areas

  • Condensed Matter Physics

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