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Electronic Structure of Stoichiometric and Non-Stoichiometric Titanium Carbides and Nitrides

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The Physics and Chemistry of Carbides, Nitrides and Borides

Part of the book series: NATO ASI Series ((NSSE,volume 185))

Abstract

In the present article a brief overview is given on the electronic structure and the nature of the chemical bonds in stoichiometric and substoichiometric titanium carbides and nitrides crystallizing in the sodium chloride structure. On the basis of APW band structure calculations it is shown that metallic, ionic, and covalent bonding occurs in the stoichiometric compounds. Three main types of covalent bonds can be distinguished: X 2p — Ti 3d σ bonds, X 2p — Ti 3d π bonds, and Ti 3d — Ti 3d σ bonds (X = C,N). The influence of vacancies at the non-metal sublattice sites on the electronic structure of the substoichiometric cubic phases TiXx was studied by two different approaches: (i) APW band structure calculations, assuming a hypothetical model structure with an ordered arrangement of vacancies, corresponding to the composition TiX0.75. (ii) KKR-CPA calculations, assuming a random distribution of vacancies and non-metal atoms over the non-metal sublattice sites. Both calculations lead to additional peaks (“vacancy peaks”) in the density of states, induced by the vacancies. The changes in the covalent bonds, compared with the stoichiometric compounds, are discussed on the basis of local partial densities of states and electron densities.

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Authors and Affiliations

  1. Institute for Physical Chemistry, University of Vienna, Währingerstraße 42, A-1090, Vienna, Austria

    A. Neckel

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  1. A. Neckel
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  1. Materials Science Centre, University of Manchester/UMIST, Grosvenor Street, Manchester, MI 7HS, UK

    Robert Freer

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© 1990 Kluwer Academic Publishers

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Neckel, A. (1990). Electronic Structure of Stoichiometric and Non-Stoichiometric Titanium Carbides and Nitrides. In: Freer, R. (eds) The Physics and Chemistry of Carbides, Nitrides and Borides. NATO ASI Series, vol 185. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2101-6_29

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  • DOI: https://doi.org/10.1007/978-94-009-2101-6_29

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-7444-5

  • Online ISBN: 978-94-009-2101-6

  • eBook Packages: Springer Book Archive

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