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X-ray spectroscopy studies of the electronic structure and band-structure calculations of cubic TaCxN1-x carbonitrides
Репозиторій DSpace/Manakin
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X-ray spectroscopy studies of the electronic structure and band-structure calculations of cubic TaCxN1-x carbonitrides
Інший ID:
PACS: 78.70.Dm, 78.70.En, 79.60.−i, 82.80.Pv
Посилання:
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.
Підтримка:
The authors thank Prof. V.B. Shipilo and Dr E.M. Gololobov (Institute of Solid State Physics and Semiconductors, National Academy of Sciences of Belarus, Minsk, Belarus Republuc) and Dr. V.A. Kolyagin (Institute of Physical Chemistry, Russian Academy of Sciences, Moscow, Russian Federation) for synthesis of the test TaCxN~1−x samples.
Дата:
2006
Переглядів:
1116
Завантажень:
768
Анотація:
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.
