Analytical and Bioanalytical Chemistry

, Volume 390, Issue 6, pp 1447–1453 | Cite as

N-K electron energy-loss near-edge structures for TiN/VN layers: an ab initio and experimental study

  • Petr Lazar
  • Josef Redinger
  • Johannes Strobl
  • Raimund Podloucky
  • Boriana Rashkova
  • Gerhard Dehm
  • Gerald Kothleitner
  • Sašo Šturm
  • Kerstin Kutschej
  • Christian Mitterer
  • Christina Scheu
Original Paper
First Online:
Received:
Revised:
Accepted:

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.

Keywords

Spectroscopy/theory Interface/surface analysis Thin films 
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Notes

Acknowledgement

This work was supported by the Austrian NANO Initiative via a grant from the Austrian Science Fund FWF within the project NanoInterfaces.

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Petr Lazar
    • 1
  • Josef Redinger
    • 1
  • Johannes Strobl
    • 1
  • Raimund Podloucky
    • 2
  • Boriana Rashkova
    • 3
  • Gerhard Dehm
    • 3
  • Gerald Kothleitner
    • 4
  • Sašo Šturm
    • 5
  • Kerstin Kutschej
    • 6
  • Christian Mitterer
    • 6
  • Christina Scheu
    • 6
  1. 1.Institute of General PhysicsVienna University of TechnologyViennaAustria
  2. 2.Department of Physical ChemistryUniversity of ViennaViennaAustria
  3. 3.Erich Schmid Institute of Materials Science of the Austrian Academy of Sciences and Department of Materials PhysicsMontanuniversität LeobenLeobenAustria
  4. 4.Research Institute for Electron MicroscopyGraz University of TechnologyGrazAustria
  5. 5.Department for Nanostrucured MaterialsJozef Stefan InstituteLjubljanaSlovenia
  6. 6.Department of Physical Metallurgy & Materials TestingMontanuniversität LeobenLeobenAustria

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