Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Role of Coulomb interactions in semicore levels Ga d levels of GaX semiconductors: Implication on band offsets
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.ORCID-id: 0000-0002-9050-5445
2009 (engelsk)Inngår i: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 149, nr 41-42, s. 1810-1813Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The positions of the semicore Ga d levels in GaX semiconductors (X = N, P, and As) are underestimated in density functional calculations using either the local density approximation LIDA or the generalized gradient approximation GGA for the exchange functional. Correcting for this inaccuracy within LDA + U calculations with an on-site Coulumb interaction U on the semicore d-states results in a modest enhancement of the band gap. We show that this modest enhancement of the band-gap energy comes from the movement of the valence-band maximum alone, thus not affecting the conduction-band states. Further, the localization of the charge on Ga d states with U leads to a regulation of charge on Ga. This yields a shift of 1-2 eV of the core levels on the Ga atom while the anion core levels remain unchanged.

sted, utgiver, år, opplag, sider
2009. Vol. 149, nr 41-42, s. 1810-1813
Emneord [en]
Semiconductors, Electronic band structure, augmented-wave method, electronic-structure, energy, spectra, gw
Identifikatorer
URN: urn:nbn:se:kth:diva-18859DOI: 10.1016/j.ssc.2009.07.014ISI: 000270690000019Scopus ID: 2-s2.0-69949142936OAI: oai:DiVA.org:kth-18859DiVA, id: diva2:336906
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Persson, Clas

Søk i DiVA

Av forfatter/redaktør
Persson, Clas
Av organisasjonen
I samme tidsskrift
Solid State Communications

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 36 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf