title: N-K electron energy-loss near-edge structures for TiN/VN layers: an ab initio and experimental study.
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.
authors.affiliation: Institute of General Physics, Vienna University of Technology, 1040, Vienna, Austria. petr.lazar@tuwien.ac.at
authors.forename: Petr
authors.initials: P
authors.lastname: Lazar
authors.forename: Josef
authors.initials: J
authors.lastname: Redinger
authors.forename: Johannes
authors.initials: J
authors.lastname: Strobl
authors.forename: Raimund
authors.initials: R
authors.lastname: Podloucky
authors.forename: Boriana
authors.initials: B
authors.lastname: Rashkova
authors.forename: Gerhard
authors.initials: G
authors.lastname: Dehm
authors.forename: Gerald
authors.initials: G
authors.lastname: Kothleitner
authors.forename: Saso
authors.initials: S
authors.lastname: Sturm
authors.forename: Kerstin
authors.initials: K
authors.lastname: Kutschej
authors.forename: Christian
authors.initials: C
authors.lastname: Mitterer
authors.forename: Christina
authors.initials: C
authors.lastname: Scheu