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Short-range order and nonstoichiometry in titanium monoxide TiO y from DFT calculations

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Abstract

Structural models of short-range order in the arrangement of structural vacancies have been proposed for stoichiometric and nonstoichiometric compositions of titanium monoxide TiO y . A combined effect of the short-range order and nonstoichiometry on the ground-state energy and the electronic structure of the compound has been investigated using the first-principles methods. The energetically favorable models of short-range order reproduce the local distribution of atoms and vacancies, which is characteristic of the Ti5O5(mon) and Ti5O5(cub) superstructures. In these models, the correlations between the vacancies of the metal sublattice and the vacancies of the nonmetal sublattice make a more significant contribution to the decrease in the energy of the compound as compared with the correlations between the vacancies in only one of the sublattices.

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Authors and Affiliations

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

    M. G. Kostenko & A. A. Rempel’

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  1. M. G. Kostenko
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  2. A. A. Rempel’
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Correspondence to A. A. Rempel’.

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Original Russian Text © M.G. Kostenko, A.A. Rempel’, 2017, published in Fizika Tverdogo Tela, 2017, Vol. 59, No. 4, pp. 631–638.

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Kostenko, M.G., Rempel’, A.A. Short-range order and nonstoichiometry in titanium monoxide TiO y from DFT calculations. Phys. Solid State 59, 644–651 (2017). https://doi.org/10.1134/S1063783417040102

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