Abstract
Total and partial densities of states of substoichiometric cubic MoN x have been calculated for several concentrationsx by means of the KKR-CPA method. There are significant differences to the results of Papaconstantopoulos and Pickett [1] obtained by the LCAO-CPA method. In particular, the concentration dependence of the DOS at the Fermi energy is quite different. Using the single-scatterer final-state approximation, Al−Kα-XPS spectra have been calculated. It is found that the first peak in the valence band spectra is due mainly to metal-p rather than nonmetal-p states. The vacancy states in the DOS of substoichiometric MoN x give also rise to an additional peak in the XPS spectra.
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Marksteiner, P., Redinger, J. & Weinberger, P. Electronic structure and calculated x-ray photoemission spectra of substoichiometric cubic molybdenum nitride. Z. Physik B - Condensed Matter 62, 443–449 (1986). https://doi.org/10.1007/BF01303575
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DOI: https://doi.org/10.1007/BF01303575