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Modeling of Ce2, Ce...
Modeling of Ce2, Ce2O3 ,and CeO2-x in the LDA+U formalism
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- Andersson, David A. (författare)
- KTH,Materialvetenskap
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- Simak, Sergey, 1967- (författare)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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- Skorodumova, Natalia V. (författare)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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visa fler...
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- Abrikosov, Igor, 1965- (författare)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen,Condensed Matter Theory Group,KTH, och Uppsala universitet
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visa färre...
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(creator_code:org_t)
- 2007
- 2007
- Engelska.
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 75, s. 035109-1-035109-6
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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
- 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)
Nyckelord
- Material physics with surface physics
- Materialfysik med ytfysik
- Physics
- NATURAL SCIENCES
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- ref (ämneskategori)
- art (ämneskategori)
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