Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 035117Article in journal (Refereed) Published
Theanisotropy of the electronic structure of ternary nanolaminate V2GeC isinvestigated by bulk-sensitive soft x-ray emission spectroscopy. The measured polarization-dependentemission spectra of V L2,3, C K, Ge M1, and Ge M2,3 in V2GeCare compared with those from monocarbide VC and pure Ge.The experimental emission spectra are interpreted with calculated spectra usingab initio density-functional theory including dipole transition matrix elements. Differenttypes of covalent chemical bond regions are revealed: V 3d-C 2p bondingat −3.8 eV, Ge 4p-C 2p bonding at −6 eV, and Ge 4p-C 2s interaction mediatedvia the V 3d orbitals at −11 eV below the Fermi level.We find that the anisotropic effects are high for the4p valence states and the shallow 3d core levels ofGe, while relatively small anisotropy is detected for the V 3dstates. The macroscopic properties of the V2GeC nanolaminate result fromthe chemical bonds with the anisotropic pattern as shown inthis work.
Place, publisher, year, edition, pages
2008. Vol. 78, no 035117
ab initio calculations, band structure, bonds (chemical), density functional theory, Fermi level, germanium compounds, laminates, nanocomposites, vanadium compounds, X-ray emission spectra
IdentifiersURN: urn:nbn:se:liu:diva-17401DOI: 10.1103/PhysRevB.78.035117OAI: oai:DiVA.org:liu-17401DiVA: diva2:208996
Original Publication:Martin Magnuson, Ola Wilhelmsson, Maurizio Mattesini, Sa Li, Rajeev Ahuja, Olle Eriksson, Hans Högberg, Lars Hultman and Ulf Jansson, Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory, 2008, Physical Review B. Condensed Matter and Materials Physics, (78), 035117.http://dx.doi.org/10.1103/PhysRevB.78.035117Copyright: American Physical Societyhttp://www.aps.org/2009-03-232009-03-232016-08-31Bibliographically approved