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
Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
2005 (English)In: Physical Review B, Vol. 72, 125414- p.Article in journal (Refereed) Published
Abstract [en]

Electronic and structural properties of the (100) surfaces and bulk of MgO, CaO, SrO, and BaO have been studied using the projector augmented wave (PAW) method within the local density approximation and generalized gradient approximation. Relaxed (100) MgO shows the positive rumpling of 2.2% whereas (100) CaO, (100) SrO, and (100) BaO exhibit increasingly negative rumpling and surface contraction. (100) CaO is a border case between the two trends and the sign of the rumpling of this surface can be changed at distortion. We find that the surface structures obtained as a result of relaxation are largely determined by an increasing interaction between the cation semicore states and oxygen p states observed in the oxide series.

Place, publisher, year, edition, pages
2005. Vol. 72, 125414- p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-74779DOI: doi:10.1103/PhysRevB.72.125414OAI: oai:DiVA.org:uu-74779DiVA: diva2:102689
Available from: 2006-04-17 Created: 2006-04-17 Last updated: 2012-03-29

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Skorodumova, Natalia V.Hermansson, KerstiJohansson, Börje

Search in DiVA

By author/editor
Skorodumova, Natalia V.Hermansson, KerstiJohansson, Börje
By organisation
Department of PhysicsStructural ChemistryPhysics IV
Inorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 929 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