Abstract
A self-consistent APW band structure calculation has been performed for TiN 0.75, assuming long-range ordered vacancies at the nonmetal lattice sites. Two different kinds of titanium atoms occur in this model: Ti [6] atoms that are octahedrally surrounded by six nitrogen atoms and Ti [4] atoms that have only four nitrogen neighbors and are adjacent to two vacancies. The model structure can be described as Ti [4] 3Ti [6]N 3□ N, where □ N denotes a nitrogen vacancy. In the densities of states, two sharp vacancy peaks have been found which are not present in stoichiometric TiN. The bonding situation is discussed by means of electron density plots. It is found that the chemical bonding is characteristically influenced by the introduction of vacancies. The calculated XPS and K XES are shown to be in good agreement with the experimental spectra.
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