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Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
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2001 (English)In: PHYSICAL REVIEW B, ISSN 0163-1829, Vol. 6411, no 11, 5108-+ Language: English p.Article in journal (Refereed) Published
Abstract [en]

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 m

Place, publisher, year, edition, pages
AMERICAN PHYSICAL SOC , 2001. Vol. 6411, no 11, 5108-+ Language: English p.
Keyword [en]
SPIN-DENSITY APPROXIMATION; CERIUM DIOXIDE; ORBITAL POLARIZATION; BRILLOUIN-ZONE; SPECIAL POINTS; BAND THEORY; SYSTEMS; LOCALIZATION; TRANSITION; SPECTRA
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Physical Sciences
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URN: urn:nbn:se:uu:diva-37291OAI: oai:DiVA.org:uu-37291DiVA: diva2:65190
Note
Addresses: Skorodumova NV, Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden. Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden. Univ Gothenburg, S-41296 Gothenburg, Sweden. Univ Uppsala, Dept Phys, Condensed Matter TheoryAvailable from: 2008-10-17 Created: 2008-10-17 Last updated: 2012-03-29

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Skorodumova, Natalia V.Ahuja, RajeevJohansson, Börje

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