Search: onr:"swepub:oai:DiVA.org:kth-6888" >
Modeling of Ce2, Ce...
Modeling of Ce2, Ce2O3 ,and CeO2-x in the LDA+U formalism
-
- Andersson, David A. (author)
- KTH,Materialvetenskap
-
- Simak, Sergey, 1967- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
-
- Skorodumova, Natalia V. (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
-
show more...
-
- Abrikosov, Igor, 1965- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
-
- Johansson, Börje (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen,Condensed Matter Theory Group,KTH, och Uppsala universitet
-
show less...
-
(creator_code:org_t)
- 2007
- 2007
- English.
-
In: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 75, s. 035109-1-035109-6
- Related links:
-
https://urn.kb.se/re...
-
show more...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
https://urn.kb.se/re...
-
show less...
Abstract
Subject headings
Close
- 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.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Annan teknik -- Övrig annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies -- Other Engineering and Technologies not elsewhere specified (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Material physics with surface physics
- Materialfysik med ytfysik
- Physics
- NATURAL SCIENCES
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database