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The Physics of Metals and Metallography

, Volume 117, Issue 7, pp 655–664 | Cite as

Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling

  • M. A. KorotinEmail author
  • Z. V. Pchelkina
  • N. A. Skorikov
  • A. V. Efremov
  • V. I. Anisimov
Theory of Metals

Abstract

Based on the coherent potential approximation, the method of calculating the electronic structure of nonstoichiometric and hyperstoichiometric compounds with strong electron correlations and spin-orbit coupling has been developed. This method can be used to study both substitutional and interstitial impurities, which is demonstrated based on the example of the hyperstoichiometric UO2.12 compound. The influence of the coherent potential on the electronic structure of compounds has been shown for the nonstoichiometric UO1.87 containing vacancies in the oxygen sublattice as substitutional impurities, for stoichiometric UO2 containing vacancies in the oxygen sublattice and oxygen as an interstitial impurity, and for hyperstoichiometric UO2.12 with excess oxygen also as interstitial impurity. In the model of the uniform distribution of impurities, which forms the basis of the coherent potential approximation, the energy spectrum of UO2.12 has a metal-like character.

Keywords

electronic structure magnetic properties coherent potential approximation strong electron correlations spin-orbit coupling 

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Copyright information

© Pleiades Publishing, Ltd. 2016

Authors and Affiliations

  • M. A. Korotin
    • 1
    Email author
  • Z. V. Pchelkina
    • 1
  • N. A. Skorikov
    • 1
  • A. V. Efremov
    • 1
  • V. I. Anisimov
    • 1
  1. 1.Institute of Metal Physics, Ural BranchRussian Academy of SciencesEkaterinburgRussia

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