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Pis'ma v Zh. Èksper. Teoret. Fiz., 2013, Volume 97, Issue 11, Pages 712–717 (Mi jetpl3433)  

This article is cited in 14 scientific papers (total in 14 papers)


Simulation of the short-range order in disordered cubic titanium monoxide TiO$_{1.0}$

M. G. Kostenkoa, A. A. Rempelba, S. V. Sharfc, A. V. Lukoyanovbd

a Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences
b Ural Federal University named after the First President of Russia B. N. Yeltsin, Ekaterinburg
c Institute of Mathematics and Mechanics, Ural Branch of the Russian Academy of Sciences, Ekaterinburg
d Institute of Metal Physics, Ural Division of the Russian Academy of Sciences

Abstract: A model of the atomic structure with the short-range order in the vacancy distribution for the disordered cubic phase of titanium monoxide TiO$_{1.0}$ has been proposed. The effect of the short-range order on the electronic structure and the stability of the compound has been studied by the supercell method within the DFT-GGA approximation with the use of pseudopotentials. It has been established that the appearance of the short-range order considerably decreases the total energy. The decrease in the energy is comparable with the energy gain during the ordering of the vacancies according to the type of monoclinic superstructure Ti$_5$O$_5$ to the long-range order parameter $\eta = 0.7$. It has been shown that the discrepancies between the theoretical and experimental electronic spectra of titanium monoxide can be explained by allowance for the short range order.


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English version:
Journal of Experimental and Theoretical Physics Letters, 2013, 97:11, 616–620

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Received: 12.03.2013
Revised: 19.04.2013

Citation: M. G. Kostenko, A. A. Rempel, S. V. Sharf, A. V. Lukoyanov, “Simulation of the short-range order in disordered cubic titanium monoxide TiO$_{1.0}$”, Pis'ma v Zh. Èksper. Teoret. Fiz., 97:11 (2013), 712–717; JETP Letters, 97:11 (2013), 616–620

Citation in format AMSBIB
\by M.~G.~Kostenko, A.~A.~Rempel, S.~V.~Sharf, A.~V.~Lukoyanov
\paper Simulation of the short-range order in disordered cubic titanium monoxide TiO$_{1.0}$
\jour Pis'ma v Zh. \`Eksper. Teoret. Fiz.
\yr 2013
\vol 97
\issue 11
\pages 712--717
\jour JETP Letters
\yr 2013
\vol 97
\issue 11
\pages 616--620

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    This publication is cited in the following articles:
    1. M. G. Kostenko, A. A. Rempel, S. V. Sharf, A. V. Lukoyanov, JETP Letters, 102:2 (2015), 85–90  mathnet  crossref  crossref  isi  elib  elib
    2. M. G. Kostenko, A. A. Rempel, S. V. Sharf, A. V. Lukoyanov, Mendeleev Commun., 27:2 (2017), 147–149  crossref  isi  scopus
    3. M. G. Kostenko, A. A. Rempel, JETP Letters, 106:3 (2017), 157–161  mathnet  crossref  crossref  isi  elib
    4. M. G. Kostenko, A. A. Valeeva, A. A. Rempel, JETP Letters, 106:6 (2017), 354–357  mathnet  crossref  crossref  isi  elib
    5. A. A. Valeeva, M. G. Kostenko, Nanosyst.-Phys. Chem. Math., 8:6 (2017), 816–822  crossref  isi
    6. M. G. Kostenko, A. A. Rempel, J. Exp. Theor. Phys., 125:2 (2017), 235–245  crossref  isi  scopus
    7. M. G. Kostenko, A. A. Rempel, Phys. Solid State, 59:4 (2017), 644–651  crossref  isi  scopus
    8. M. G. Kostenko, A. A. Rempel, J. Solid State Chem., 253 (2017), 139–146  crossref  isi  scopus
    9. M. G. Kostenko, A. A. Rempel, Mendeleev Commun., 28:1 (2018), 36–38  crossref  isi  scopus
    10. M. G. Kostenko, A. A. Rempel, Phys. Solid State, 60:3 (2018), 461–465  crossref  isi  scopus
    11. A. A. Valeeva, M. G. Kostenko, S. Z. Nazarova, E. Yu. Gerasimov, A. A. Rempel, Inorg. Mater., 54:6 (2018), 568–574  crossref  isi  scopus
    12. M. G. Kostenko, A. V. Lukoyanov, E. I. Shreder, JETP Letters, 107:2 (2018), 126–128  mathnet  crossref  crossref  isi  elib
    13. N. M. Chtchelkachev, R. E. Ryltsev, M. G. Kostenko, A. A. Rempel, JETP Letters, 108:7 (2018), 476–480  mathnet  crossref  crossref  isi  elib
    14. Kostenko M.G. Sharf S.V., J. Exp. Theor. Phys., 128:4 (2019), 607–615  crossref  isi
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