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• W2000960285 abstract "The electronic structure of an isolated carbon vacancy in the B1-structure NbC is studied with use of the muffin-tin Green's-function method. Both the vacancy region and the neighboring shell of Nb atoms are allowed to readjust self-consistently to the absence of the carbon atom. The change in the electronic density of states is dominated by a ${ensuremath{Gamma}}_{1}$ (s-like) symmetry vacancy-induced peak 2.6 eV below the Fermi level ${E}_{F}$ arising from a symmetric combination of surrounding Nb d states. A smaller, broader ${ensuremath{Gamma}}_{15}$ symmetry peak, also composed of Nb states, occurs around 1.75 eV below ${E}_{F}$. The present results suggest that the peak at 1.9 eV below ${E}_{F}$ seen in the x-ray photoemission spectrum of ${mathrm{NbC}}_{0.85}$ by Hochst et al., although semiquantitatively well described by the present results, is significantly influenced by vacancy-vacancy interactions and/or short-range ordering of vacancies." @default.
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• W2000960285 date "1986-08-15" @default.
• W2000960285 modified "2023-09-26" @default.
• W2000960285 title "Electronic structure of the carbon vacancy in NbC" @default.
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• W2000960285 doi "https://doi.org/10.1103/physrevb.34.2517" @default.
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