Electronic structure and chemical bonding in Ti2AlC investigated by soft x-ray emission spectroscopy
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 195108Article in journal (Refereed) Published
Theelectronic structure of the nanolaminated transition metal carbide Ti2AlC hasbeen investigated by bulk-sensitive soft x-ray emission spectroscopy. The measuredTi L, C K, and Al L emission spectra arecompared with calculated spectra using ab initio density-functional theory includingdipole matrix elements. The detailed investigation of the electronic structureand chemical bonding provides increased understanding of the physical propertiesof this type of nanolaminates. Three different types of bondregions are identified: The relatively weak Ti 3d–Al 3p bond1 eV below the Fermi level and the Ti 3d–C 2pand Ti 3d–C 2s bonds which are stronger and deeperin energy are observed around 2.5 and 10 eV below theFermi level, respectively. A strongly modified spectral shape of the3s final states in comparison to pure Al is detectedfor the intercalated Al monolayers indirectly reflecting the Ti 3d–Al3p hybridization. The differences between the electronic and crystal structuresof Ti2AlC, Ti3AlC2, and TiC are discussed in relation tothe number of Al layers per Ti layer in thetwo former systems and the corresponding change of the unusualmaterials properties.
Place, publisher, year, edition, pages
2006. Vol. 74, no 195108
band structure, bonds (chemical), titanium compounds, aluminium compounds, X-ray emission spectra, ab initio calculations, density functional theory, Fermi level, crystal structure
IdentifiersURN: urn:nbn:se:liu:diva-17404DOI: 10.1103/PhysRevB.74.195108OAI: oai:DiVA.org:liu-17404DiVA: diva2:209005
Original Publication:Martin Magnuson, O. Wilhelmsson, J.-P. Palmquist, U. Jansson, M. Mattesini, S. Li, R. Ahuja and O. Eriksson, Electronic structure and chemical bonding in Ti2AlC investigated by soft x-ray emission spectroscopy, 2006, Physical Review B. Condensed Matter and Materials Physics, (74), 195108.http://dx.doi.org/10.1103/PhysRevB.74.195108Copyright: American Physical Societyhttp://www.aps.org/2009-03-232009-03-232013-10-02Bibliographically approved