The influence of structural defects on the electronic properties of interstitial alloys-III. Non-metal substitutional impurities

A. L. Ivanovsky, D. L. Novikov, V. I. Anisimov, V. A. Gubanov

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

With the use of the LMTO-Green's Function and cluster Xα discrete variational methods a study has been made of the electronic properties of titanium carbide containing isolated substitutional impurities (in the carbon sublattice) of B, N and O. The character of the variation of chemical bonds in the carbide depending on the nature of the impurity has been examined. For systems TiC-Be and NbC-Be, calculations were carried out (within the framework of the LMTO-GF method) of the electronic states of the beryllium atom placed at sites in the carbon and metal sublattices of the carbide. The parameters of the interatomic interactions in the NbC-Be system depending on the position (interstitial or substitutional) of the Be atom are discussed based on cluster calculations in the simple EHT scheme.

Original languageEnglish
Pages (from-to)487-497
Number of pages11
JournalJournal of Physics and Chemistry of Solids
Volume49
Issue number5
DOIs
Publication statusPublished - 1988
Externally publishedYes

Keywords

  • electronic properties
  • Interstitial alloys
  • non-metal interstitial impurities

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