X-ray spectroscopy studies of the electronic structure and band-structure calculations of cubic TaCxN1-x carbonitrides
The electronic structure of almost stoichiometric cubic (NaCl structure) tantalum carbonitrides TaCxN₁₋x synthesized under high pressure-high temperature conditions (7-10 GPa and 2100-2400°C) was studied employing X-ray photoelectron spectroscopy (XPS), Xray emission spectroscopy (XES) and X-ray abs...
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| Datum: | 2006 |
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| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | English |
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Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України
2006
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| Schriftenreihe: | Физика и техника высоких давлений |
| Online Zugang: | http://dspace.nbuv.gov.ua/handle/123456789/70268 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | X-ray spectroscopy studies of the electronic structure and band-structure calculations of cubic TaCxN₁₋x carbonitrides / A.A. Lavrentyev, B.V. Gabrelian, V.B. Vorzhev, I.Ya. Nikiforov, O.Yu. Khyzhun, J.J. Rehr // Физика и техника высоких давлений. — 2006. — Т. 16, № 4. — С. 135-143. — Бібліогр.: 22 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | The electronic structure of almost stoichiometric cubic (NaCl structure) tantalum carbonitrides TaCxN₁₋x synthesized under high pressure-high temperature conditions (7-10 GPa and 2100-2400°C) was studied employing X-ray photoelectron spectroscopy (XPS), Xray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS). The XPS valence-band and core-level spectra, the XES Ta Lβ ₅, C Kα and N Kα bands (reflecting energy distributions of mainly the Ta 5d-, C 2p- and N 2p-like states, respectively), as well as the XAS Ta LIII edges (unoccupied Ta d-like states) were derived and compared on a common energy scale for the compounds TaC₀.₉₈, TaC₀.₅₂N₀.₄₉ and TaN₀.₉₇ obtained under the mentioned high pressure-high temperature conditions. To investigate the influence of substitution of carbon atoms by nitrogen in the cubic TaCxN₁₋x system, the cluster self-consistent calculations of the electron density of states for cubic TaC, TaC₀.₅N₀.₅ and TaN compounds were carried out with the FEFF8 code. In the present work a rather good agreement of the experimental and theoretical results for the electronic structure of the TaCxN₁₋x system under consideration was obtained. |
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