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Electronic, bonding...
Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles
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Skorodumova, N. V. (författare)
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Ahuja, Rajeev (författare)
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Simak, S. I. (författare)
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Abrikosov, I. A. (författare)
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- Johansson, Börje (författare)
- KTH,Materialvetenskap
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Lundqvist, B. I. (författare)
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(creator_code:org_t)
- 2001
- 2001
- Engelska.
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 64:11
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- First-principles electronic structure calculations of cerium oxide in two forms, CeO2 and Ce2O3, are Presented. The 4f state of Ce is treated as a part of the inner core in Ce2O3 and as a valence-band-like state in CeO2,. The calculated ground-state and magnetic properties of the Ce (III) oxide are shown to be in agreement with available experimental data as well as the calculated ground-state and optical properties of Ce (IV) dioxide. The nature of the bonding in cerium oxide is discussed on the basis of an analysis of the charge-density and electron localization function distributions and described as a polarized ionic bond in both oxides.
Nyckelord
- spin-density approximation
- cerium dioxide
- orbital polarization
- brillouin-zone
- special points
- band theory
- systems
- alpha
- localization
- transition
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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