Sökning: (swepub) pers:(Johansson Börje) pers:(Abrikosov Igor 1965) >
Modeling of Ce2, Ce...
-
Andersson, David A.KTH,Materialvetenskap
(författare)
Modeling of Ce2, Ce2O3 ,and CeO2-x in the LDA+U formalism
- Artikel/kapitelEngelska2007
Förlag, utgivningsår, omfång ...
Nummerbeteckningar
-
LIBRIS-ID:oai:DiVA.org:kth-6888
-
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-6888URI
-
https://doi.org/10.1103/PhysRevB.75.035109DOI
-
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-146032URI
-
https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-39365URI
Kompletterande språkuppgifter
-
Språk:engelska
-
Sammanfattning på:svenska
Ingår i deldatabas
Klassifikation
-
Ämneskategori:ref swepub-contenttype
-
Ämneskategori:art swepub-publicationtype
Anmärkningar
-
QC 20100622
-
The electronic structure and thermodynamic properties of CeO2 and Ce2O3 have been studied from first principles by the all-electron projector-augmented-wave (PAW) method, as implemented in the ab initio total-energy and molecular-dynamics program VASP (Vienna ab initio simulation package). The local density approximation (LDA)+U formalism has been used to account for the strong on-site Coulomb repulsion among the localized Ce 4f electrons. We discuss how the properties of CeO2 and Ce2O3 are affected by the choice of U as well as the choice of exchange-correlation potential, i.e., the local density approximation or the generalized gradient approximation. Further, reduction of CeO2, leading to formation of Ce2O3 and CeO2-x, and its dependence on U and exchange-correlation potential have been studied in detail. Our results show that by choosing an appropriate U it is possible to consistently describe structural, thermodynamic, and electronic properties of CeO2, Ce2O3, and CeO2-x, which enables modeling of redox processes involving ceria-based materials.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
-
Simak, Sergey,1967-Linköpings universitet,Tekniska högskolan,Teoretisk Fysik(Swepub:liu)sersi78
(författare)
-
Skorodumova, Natalia V.Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group(Swepub:uu)nasko424
(författare)
-
Abrikosov, Igor,1965-Linköpings universitet,Tekniska högskolan,Teoretisk Fysik(Swepub:liu)igoab43
(författare)
-
Johansson, BörjeUppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen,Condensed Matter Theory Group,KTH, och Uppsala universitet(Swepub:uu)borjejs
(författare)
-
KTHMaterialvetenskap
(creator_code:org_t)
Sammanhörande titlar
-
Ingår i:Physical Review B Condensed Matter75, s. 035109-1-035109-60163-18291095-3795
-
Ingår i:Physical Review B. Condensed Matter and Materials Physics75, s. 035109-1-035109-61098-01211550-235X
-
Ingår i:Physical review. B, Condensed matter and materials physics75, s. 035109-1-035109-6
Internetlänk
Hitta via bibliotek
Till lärosätets databas