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Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
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2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 3, p. 035117-Article in journal (Refereed) Published
Abstract [en]

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 from the chemical bonds with the anisotropic pattern as shown in this work.

Place, publisher, year, edition, pages
2008. Vol. 78, no 3, p. 035117-
Keywords [en]
X-ray emission spectra and fluorescence, Density functional theory, local density approximation, gradient and other corrections, Electron density of states and band structure of crystalline solids
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-86766DOI: 10.1103/PhysRevB.78.035117ISI: 000258190300046OAI: oai:DiVA.org:uu-86766DiVA, id: diva2:127246
Available from: 2008-12-03 Created: 2008-12-03 Last updated: 2017-12-14Bibliographically approved

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Magnuson, MartinAhuja, RajeevEriksson, OlleJansson, Ulf

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