uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Electronic structure of cubic ScF3 from first-principles calculations
Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, Latvia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, Latvia..
Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, Latvia..
Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, Latvia..
Show others and affiliations
2016 (English)In: Low temperature physics (Woodbury, N.Y., Print), ISSN 1063-777X, E-ISSN 1090-6517, Vol. 42, no 7, 556-560 p.Article in journal (Refereed) Published
Abstract [en]

The ground state properties of cubic scandium trifluoride (ScF3) perovskite were studied using first-principles calculations. The electronic structure of ScF3 was determined by linear combination of atomic orbital (LCAO) and plane wave projector augmented-wave (PAW) methods using modified hybrid exchange-correlation functionals within the density functional theory (DFT). The comprehensive comparison of the results obtained by two methods is presented. Both methods allowed us to reproduce the lattice constant found experimentally in ScF3 at low temperatures and to predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1s x-ray absorption spectra.

Place, publisher, year, edition, pages
2016. Vol. 42, no 7, 556-560 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-303753DOI: 10.1063/1.4959013ISI: 000382449900007OAI: oai:DiVA.org:uu-303753DiVA: diva2:973860
Available from: 2016-09-23 Created: 2016-09-23 Last updated: 2017-11-21Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Zguns, Pjotrs
By organisation
Materials Theory
In the same journal
Low temperature physics (Woodbury, N.Y., Print)
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 362 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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