Bonding mechanism in the nitrides Ti2AlN and TiN: An experimental and theoretical investigation
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 76, no 195127Article in journal (Refereed) Published
Theelectronic structure of nanolaminate Ti2AlN and TiN thin films hasbeen investigated by bulk-sensitive soft x-ray emission spectroscopy. The measuredTi L2,3, N K, Al L1, and Al L2,3 emissionspectra are compared with calculated spectra using ab initio density-functionaltheory including dipole transition-matrix elements. Three different types of bondregions are identified; a relatively weak Ti 3d-Al 3p bonding between −1and −2 eV below the Fermi level, and Ti 3d-N 2p and Ti 3d-N 2sbondings which are deeper in energy observed at −4.8 eV and−15 eV below the Fermi level, respectively. A strongly modified spectralshape of 3s states of Al L2,3 emission from Ti2AlNin comparison with pure Al metal is found, which reflectsthe Ti 3d-Al 3p hybridization observed in the Al L1 emission. Thedifferences between the electronic and crystal structures of Ti2AlN andTiN are discussed in relation to the intercalated Al layersof the former compound and the change of the materialsproperties in comparison with the isostructural carbides.
Place, publisher, year, edition, pages
2007. Vol. 76, no 195127
ab initio calculations, bonds (chemical), crystal structure, density functional theory, electronic structure, Fermi level, nanostructured materials, thin films, titanium compounds, X-ray emission spectra
IdentifiersURN: urn:nbn:se:liu:diva-17402DOI: 10.1103/PhysRevB.76.195127OAI: oai:DiVA.org:liu-17402DiVA: diva2:209001
Original Publication:Martin Magnuson, M. Mattesini, S. Li, Carina Höglund, Lars Hultman and O. Eriksson, Bonding mechanism in the nitrides Ti2AlN and TiN: An experimental and theoretical investigation, 2007, Physical Review B. Condensed Matter and Materials Physics, (76), 195127.http://dx.doi.org/10.1103/PhysRevB.76.195127Copyright: American Physical Societyhttp://www.aps.org/2009-03-232009-03-232016-08-31Bibliographically approved