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

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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.

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Authors and Affiliations

  1. Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, ul. S. Kovalevskoi 18, Yekaterinburg, 620990, Russia

    M. A. Korotin, N. A. Skorikov, A. V. Lukoyanov & V. I. Anisimov

  2. Ural Federal University, Yekaterinburg, 620002, Russia

    A. V. Lukoyanov, V. I. Anisimov & A. A. Rempel’

  3. Institute of Solid-State Chemistry, Ural Branch, Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg, 620990, Russia

    M. G. Kostenko & A. A. Rempel’

Authors
  1. M. A. Korotin
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  2. N. A. Skorikov
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  3. A. V. Lukoyanov
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  4. V. I. Anisimov
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  5. M. G. Kostenko
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  6. A. A. Rempel’
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Corresponding author

Correspondence to M. A. Korotin.

Additional information

Original Russian Text © M.A. Korotin, N.A. Skorikov, A.V. Lukoyanov, V.I. Anisimov, M.G. Kostenko, A.A. Rempel’, 2014, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2014, Vol. 146, No. 4, pp. 863–868.

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Korotin, M.A., Skorikov, N.A., Lukoyanov, A.V. et al. Coherent potential approximation simulation of the evolution of the electronic structure of titanium monoxide with the degree of vacancy ordering. J. Exp. Theor. Phys. 119, 761–765 (2014). https://doi.org/10.1134/S1063776114100057

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  • DOI: https://doi.org/10.1134/S1063776114100057

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