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Bonding mechanism in the nitrides Ti2AlN and TiN: An experimental and theoretical investigation
Uppsala University.ORCID iD: 0000-0002-0317-0190
Departamento de Física de la Tierra, Astronomía y Astrofísica I, Universidad Complutense de Madrid.
Uppsala University.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
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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
Abstract [en]

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
Keyword [en]
ab initio calculations, bonds (chemical), crystal structure, density functional theory, electronic structure, Fermi level, nanostructured materials, thin films, titanium compounds, X-ray emission spectra
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-17402DOI: 10.1103/PhysRevB.76.195127OAI: 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. American Physical Society

Available from: 2009-03-23 Created: 2009-03-23 Last updated: 2016-08-31Bibliographically approved

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