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- Skorodumova, N. V., et al.
(författare)
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Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles
- 2001
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 64:11
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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- Skorodumova, Natalia V., et al.
(författare)
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Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108
- 2001
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Ingår i: PHYSICAL REVIEW B. - : AMERICAN PHYSICAL SOC. - 0163-1829. ; 6411:11, s. 5108-+ Language: English
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Tidskriftsartikel (refereegranskat)abstract
- 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
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