Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles

N. V. Skorodumova, R. Ahuja, S. I. Simak, I. A. Abrikosov, B. Johansson, and B. I. Lundqvist
Phys. Rev. B 64, 115108 – Published 28 August 2001
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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.

  • Received 12 May 2000

DOI:https://doi.org/10.1103/PhysRevB.64.115108

©2001 American Physical Society

Authors & Affiliations

N. V. Skorodumova1, R. Ahuja2, S. I. Simak1, I. A. Abrikosov2, B. Johansson2,3, and B. I. Lundqvist1

  • 1Department of Applied Physics, Chalmers University of Technology and Göteborg University, S-41296 Göteborg, Sweden
  • 2Condensed Matter Theory Group, Department of Physics, Box 530, S-75121 Uppsala, Sweden
  • 3Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-10044 Stockholm, Sweden

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Vol. 64, Iss. 11 — 15 September 2001

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