Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • 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
Oxygen and dioxygen centers in Si and Ge: density-functional calculations
University of Exeter.
University of Exeter.
University of Newcastle Upon Tyne.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
2000 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 62, no 16, p. 10824-10840Article in journal (Refereed) Published
Abstract [en]

Ab initio density-functional calculations using Gaussian orbitals are carried out on large Si and Ge supercells containing oxygen defects. The formation energies, local vibrational modes, and diffusion or reorientation energies of Oi, O2i, VO, VOH, and VO2 are investigated. The piezospectroscopic tensors for Oi, VO, and VO2 are also evaluated. The vibrational modes of Oi in Si are consistent with the view that the defect has effective D3d symmetry at low hydrostatic pressures but adopts a buckled structure for large pressures. The anomalous temperature dependence of the modes of O2i is attributed to an increased buckling of Si-O-Si when the lattice contracts. The diffusion energy of the dimer is around 0.8 eV lower than that of Oi in Si and 0.6 eV in Ge. The dimer is stable against VO or VO2 formation and the latter defect has modes close to the reported 894-cm-1 band. The reorientation energies for O and H in VO and VOH defects are found to be a few tenths of an eV and are greater when the defect has trapped an electron.

Place, publisher, year, edition, pages
2000. Vol. 62, no 16, p. 10824-10840
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-10068DOI: 10.1103/PhysRevB.62.10824ISI: 000165058600038Scopus ID: 2-s2.0-0034666944Local ID: 8d18d760-1380-11dd-b7d2-000ea68e967bOAI: oai:DiVA.org:ltu-10068DiVA, id: diva2:983008
Note
Validerad; 2000; 20080426 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Öberg, Sven

Search in DiVA

By author/editor
Öberg, Sven
By organisation
Mathematical Science
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Computational Mathematics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 44 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • 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