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 and optical properties of MgH2: a first-principle GW investigation
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. (Condensed Matter Theory Group)
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. (Condensed Matter Theory Group)
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. (Theoretical Magnetism)
Show others and affiliations
2005 (English)In: Journal of Applied Physics, ISSN 0021-8979, Vol. 98, no 9, 096106- p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure of MgH2 is studied using the state of the art all-electron projector-augmented-wave GW approximation. Both the ground-state and the high-pressure transformations are considered in this investigation. We have found an indirect (direct) band-gap of 5.58 eV (6.52 eV) for α-MgH2, which has a good agreement with the experimental findings. For the γ- and β-phases, we have found indirect (direct) band-gap values of 5.24 eV (5.33 eV) and 3.90 eV (4.72 eV), respectively. The optical properties are investigated by means of the complex dielectric function, which is calculated within the framework of a full-potential linearized augmented plane wave method and corrected by scissor operators. All phases are found to be color neutral insulators.

Place, publisher, year, edition, pages
2005. Vol. 98, no 9, 096106- p.
Keyword [en]
electronic structure, GW
Identifiers
URN: urn:nbn:se:uu:diva-77772DOI: doi:10.1063/1.2128041OAI: oai:DiVA.org:uu-77772DiVA: diva2:105684
Available from: 2006-03-15 Created: 2006-03-15 Last updated: 2011-01-11

Open Access in DiVA

No full text

Other links

Publisher's full texthttp://jap.aip.org

Authority records BETA

Araujo, Carlos MoysesEriksson, OlleAhuja, Rajeev

Search in DiVA

By author/editor
Araujo, Carlos MoysesEriksson, OlleAhuja, Rajeev
By organisation
Department of Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 509 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