K-edge photoabsorption cross section in metal oxides: Effect of vacancies in TiOx and VOx

F. W. Kutzler*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

The x-ray K-edge photoabsorption cross sections for TiO and VO have been calculated, with the use of the self-consistent one-electron local-density theory. Energy levels, charge distribution, and cross sections were obtained from a 27-atom "microcrystal," with a molecular-cluster approach in the discrete-variational method. A detailed comparison is made with experimental spectra for VOx; features of theory and experiment are in good agreement if one assumes a relaxation of the nearest-neighbor oxygen atoms for the O-vacancy cluster. Bound-to-bound transitions are found to contribute significantly to the near-edge structure for the defect crystal.

Original languageEnglish (US)
Pages (from-to)6890-6900
Number of pages11
JournalPhysical Review B
Volume29
Issue number12
DOIs
StatePublished - Jan 1 1984

ASJC Scopus subject areas

  • Condensed Matter Physics

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