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
Influence of boron vacancies on phase stability, bonding and structure of MB2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) with AlB2 type structure
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Uppsala University, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
2015 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 43, 435702- p.Article in journal (Refereed) Published
Abstract [en]

Transition metal diborides in hexagonal AlB2 type structure typically form stable MB2 phases for group IV elements (M = Ti, Zr, Hf). For group V (M = V, Nb, Ta) and group VI (M = Cr, Mo, W) the stability is reduced and an alternative hexagonal rhombohedral MB2 structure becomes more stable. In this work we investigate the effect of vacancies on the B-site in hexagonal MB2 and its influence on the phase stability and the structure for TiB2, ZrB2, HfB2, VB2, NbB2, TaB2, CrB2, MoB2, and WB2 using first-principles calculations. Selected phases are also analyzed with respect to electronic and bonding properties. We identify trends showing that MB2 with M from group V and IV are stabilized when introducing B-vacancies, consistent with a decrease in the number of states at the Fermi level and by strengthening of the B-M interaction. The stabilization upon vacancy formation also increases when going from M in period 4 to period 6. For TiB2, ZrB2, and HfB2, introduction of B-vacancies have a destabilizing effect due to occupation of B-B antibonding orbitals close to the Fermi level and an increase in states at the Fermi level.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2015. Vol. 27, no 43, 435702- p.
Keyword [en]
boride; transition metal; chemical bonding; electronic structure; TiB2; NbB2; MoB2
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-122410DOI: 10.1088/0953-8984/27/43/435702ISI: 000362574000015PubMedID: 26445165OAI: oai:DiVA.org:liu-122410DiVA: diva2:866341
Note

Funding Agencies|European Research Council under the European Community Seventh Framework Program (FP7)/ERC [258509]; KAW Fellowship program; Swedish Research Council (VR) [642-2013-8020, 621-2012-4425, 2014-5841]; Swedish Foundation of Strategic Research (SSF) Synergy Grant FUNCASE

Available from: 2015-11-02 Created: 2015-11-02 Last updated: 2015-11-19

Open Access in DiVA

fulltext(701 kB)35 downloads
File information
File name FULLTEXT01.pdfFile size 701 kBChecksum SHA-512
77c479f5e017a489ff53269aedac2314acfdab5e1d9f7af67bef759e7f57ca040b01848c83fad0f95341802185ce676567aaad29e4c057a3428864005ce01827
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Dahlqvist, MartinRosén, Johanna
By organisation
Thin Film PhysicsFaculty of Science & Engineering
In the same journal
Journal of Physics: Condensed Matter
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 35 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

Altmetric score

Total: 343 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