N-K electron energy-loss near-edge structures for TiN/VN layers: an ab initio and experimental study |
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Authors: | Petr Lazar Josef Redinger Johannes Strobl Raimund Podloucky Boriana Rashkova Gerhard Dehm Gerald Kothleitner Sašo Šturm Kerstin Kutschej Christian Mitterer Christina Scheu |
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Institution: | Institute of General Physics, Vienna University of Technology, 1040, Vienna, Austria. petr.lazar@tuwien.ac.at |
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Abstract: | We study N-K-edge electron energy-loss near-edge structures for well-defined TiN/VN bilayers grown on a MgO(100) substrate
by both calculations and experiments. The structural relaxations and the electronic structure of TiN/VN multilayers are calculated
using the Vienna Ab Initio Simulation Package computer code, which uses density functional theory to describe the electronic
interaction. The effects of the core hole created in the excitation process are included in the calculations. For VN, off-stoichiometric
effects due to nitrogen vacancies are modelled. The partial density of states (PDOS) for the N-K edge of atoms in the vicinity
of the TiN/MgO interface revealed that two new peaks appear between 7 and 9 eV instead of a broad shoulder typical for the
bulk. For the VN/TiN interface, the PDOS is modified only slightly, owing to similar bonding on both sides of the interface,
and is thus very similar to the respective bulk spectra. An experimental spectrum taken at the VN/TiN interface is, however,
well described by an average of the simulated spectra for VN and TiN bulk (interface). Such a finding is characteristic of
an intermixed interface.
![MediaObjects/216_2007_1759_Figa_HTML.gif](/content/l7650501u842732g/MediaObjects/216_2007_1759_Figa_HTML.gif) |
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Keywords: | Spectroscopy/theory Interface/surface analysis Thin films |
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