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Journal of Experimental and Theoretical Physics

, Volume 119, Issue 4, pp 761–765 | Cite as

Coherent potential approximation simulation of the evolution of the electronic structure of titanium monoxide with the degree of vacancy ordering

  • M. A. KorotinEmail author
  • N. A. Skorikov
  • A. V. Lukoyanov
  • V. I. Anisimov
  • M. G. Kostenko
  • A. A. Rempel’
Electronic Properties of Solid

Abstract

An idea is formulated and implemented to take into account the change in the electrostatic interaction between lattice sites when vacancies substitute for atoms using the coherent potential approximation in the calculation method proposed by us earlier [3]. The change in the electronic structure of titanium monoxide Ti5O5 ordered according to a monoclinic superstructure is studied as a function of the degree of vacancy ordering in the titanium and oxygen sublattices.

Keywords

Vacancy Concentration Oxygen Sublattices Coherent Potential Approximation Range Order Parameter Titanium Monoxide 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Inc. 2014

Authors and Affiliations

  • M. A. Korotin
    • 1
    Email author
  • N. A. Skorikov
    • 1
  • A. V. Lukoyanov
    • 1
    • 2
  • V. I. Anisimov
    • 1
    • 2
  • M. G. Kostenko
    • 3
  • A. A. Rempel’
    • 3
    • 2
  1. 1.Institute of Metal Physics, Ural BranchRussian Academy of SciencesYekaterinburgRussia
  2. 2.Ural Federal UniversityYekaterinburgRussia
  3. 3.Institute of Solid-State Chemistry, Ural BranchRussian Academy of SciencesYekaterinburgRussia

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