Abstract
AbstractA nonempirical Xα discrete variational method is used to calculate clusters that with respect to the carbon sublattice simulate complete and nonstoichiometric niobium carbides. The presence of carbon vacancies is found to lead to the formation of an extra peak near the low energy edge of metallic band. A discussion is presented of the effect of niobium atom local displacements near the anion vacancies on electronic structure, chemical bond, and charge distribution in NbCx. Data obtained are compared with the results of X‐ray photoelectron spectroscopic studies of niobium carbides.
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