liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first-principles theory
Uppsala University.ORCID iD: 0000-0002-0317-0190
Uppala University.
Uppsala University.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Show others and affiliations
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 20Article in journal (Refereed) Published
Abstract [en]

Theelectronic structure in the new transition-metal carbide Ti4SiC3 has beeninvestigated by bulk-sensitive soft x-ray emission spectroscopy and compared tothe well-studied Ti3SiC2 and TiC systems. The measured high-resolution TiL, C K, and Si L x-ray emission spectra arediscussed with ab initio calculations based on density-functional theory includingcore-to-valence dipole matrix elements. The detailed investigations of the Ti-Cand Ti-Si chemical bonds provide increased understanding of the physicalproperties of these nanolaminates. A strongly modified spectral shape isdetected for the intercalated Si monolayers due to Si 3phybridization with the Ti 3d orbitals. As a result ofrelaxation of the crystal structure and the charge-transfer from Ti(and Si) to C, the strength of the Ti-C covalentbond is increased. The differences between the electronic and crystalstructures of Ti4SiC3 and Ti3SiC2 are discussed in relation tothe number of Si layers per Ti layer in thetwo systems and the corresponding change of materials properties.

Place, publisher, year, edition, pages
2006. Vol. 74, no 20
Keyword [en]
band structure, crystal structure, bonds (chemical), titanium compounds, silicon compounds, X-ray emission spectra, ab initio calculations, density functional theory, laminates, nanocomposites, charge exchange
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-17405DOI: 10.1103/PhysRevB.74.205102OAI: oai:DiVA.org:liu-17405DiVA: diva2:209007
Note

Original Publication:Martin Magnuson, M. Mattesini, O. Wilhelmsson, Jens Emmerlich, J.-P. Palmquist, S. Li, R. Ahuja, Lars Hultman, O. Eriksson and U. Jansson, Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first-principles theory, 2006, Physical Review B. Condensed Matter and Materials Physics, (74), 205102.http://dx.doi.org/10.1103/PhysRevB.74.205102Copyright: American Physical Societyhttp://www.aps.org/

Available from: 2009-03-23 Created: 2009-03-23 Last updated: 2017-12-13Bibliographically approved

Open Access in DiVA

fulltext(725 kB)159 downloads
File information
File name FULLTEXT01.pdfFile size 725 kBChecksum SHA-512
d2610c60d332dac5c99cd1f12e8a8cd121eaf8e63f4c81dd4986c571c6f84bab555fa180953eb08bbdf69ec61323fa19afe0c7bfefe7c3f18b2e652f3e2bed7e
Type fulltextMimetype application/pdf

Other links

Publisher's full textX-ray spectroscopy using Sychrotron RadiationArXiVPRBMendeleyResearchgate

Authority records BETA

Magnuson, MartinEmmerlich, JensHultman, Lars

Search in DiVA

By author/editor
Magnuson, MartinEmmerlich, JensHultman, Lars
By organisation
Thin Film PhysicsThe Institute of Technology
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 159 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 397 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf