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Theory of x-ray-absorption spectra in PrO2 and some other rare-earth compounds

H. Ogasawara, A. Kotani, and K. Okada

B. T. Thole

  • Department of Physics, Faculty of Science, Tohoku University, Sendai 980, Japan

  • Department of Chemical Physics, University of Groningen, Nijenborgh 16, 9747 AG Groningen, The Netherlands

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Phys. Rev. B 43, 854 – Published 1 January, 1991

DOI: https://doi.org/10.1103/PhysRevB.43.854

Abstract

We analyze rare-earth 3d-core x-ray-absorption spectra (3d XAS) in PrO2, as well as in CeO2, using the impurity Anderson model. It is shown that the interplay between the atomic multiplet coupling and the solid-state hybridization between rare-earth 4f and oxygen 2p states is essential in determining the spectral shape. The calculated spectra are in fair agreement with experimental data which supports the theory that there is a strong mixing between 4f1 and 4f2v in the ground state of PrO2, where v denotes a hole in the oxygen 2p valence band. A theoretical prediction of Pr 4d XAS of PrO2 is also given. Because it contains much structure, experimental determination of this spectrum would be very valuable for the study of mixed-valence compounds.

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References (19)

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Phys. Rev. B 43, 854– Published 1 January, 1991
  • Received 9 July 1990

© 1991 American Physical Society

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