Vacancies and the energy spectrum of refractory metal compounds: TiC and TiO

V. A. Gubanov*, A. L. Ivanovsky, G. P. Shveikin, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

40 Scopus citations

Abstract

The influence of structural vacancies in metal and non-metal sublattices on the electronic structure of titanium carbide and oxide is studied by the nonempirical Hartree-Fock-Slater method in the cluster approximation. The main valence band changes for non-stoichiometric compounds are connected with the narrowing of bands due to subtraction of a number of electronic states and an increase of density of states near the Fermi level. Vacancy states appear to be localized in the unoccupied region of the energy spectrum; their admixture in the valence band is very small. The valency of metal atoms is shown to vary continuously in accordance with the stoichiometry ratio. The vacancy charge is very much smaller than the formal ionicity of the atom removed. It is shown that in defect compounds there is essentially no bonding charge connected with the vacancy center. The results obtained are compared with the data of previous calculations and physico-chemical properties.

Original languageEnglish (US)
Pages (from-to)719-730
Number of pages12
JournalJournal of Physics and Chemistry of Solids
Volume45
Issue number7
DOIs
StatePublished - 1984

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Vacancies and the energy spectrum of refractory metal compounds: TiC and TiO'. Together they form a unique fingerprint.

  • Cite this