M. G. Kostenko, A. A. Rempel, S. V. Sharf, A. V. Lukoyanov, “Inclusion of the correlation short-range order in Ab initio calculations of the energy of the ground state by example of titanium monoxide TiO$_{1.0}$”, Pis'ma v Zh. Èksper. Teoret. Fiz., 102:2 (2015), 94–100; JETP Letters, 102:2 (2015), 85

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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2015, Volume 102, Issue 2, Pages 94–100
DOI: https://doi.org/10.7868/S0370274X15140040 (Mi jetpl4682)

This article is cited in 17 scientific papers (total in 17 papers)

CONDENSED MATTER

Inclusion of the correlation short-range order in Ab initio calculations of the energy of the ground state by example of titanium monoxide TiO

$_{1.0}$

M. G. Kostenko^a, A. A. Rempel^ab, S. V. Sharf^c, A. V. Lukoyanov^db

^a Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russia
^b Ural Federal University, Yekaterinburg, 620002, Russia
^c Institute of Mathematics and Mechanics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russia
^d Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russia

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DOI: https://doi.org/10.7868/S0370274X15140040

Abstract: A variant of the distribution of structural vacancies at which the crystal structure of ordered compounds simultaneously has a long-range order and correlation short-range order has been proposed and analyzed. The long-range order determines the fraction of vacancies in the atomic and vacancy sublattices of the superstructure formed because of ordering. The correlation short-range order takes into account energy favorable correlations in the arrangement of vacancies, which exist in disordered phases and are not determined by the long-range order. The possibility of the correlation short-range order has been examined by ab initio methods by example of ordering of vacancies in titanium monoxide TiO

$_{1.0}$ according to the type of monoclinic superstructure M

$_5$ X

$_{5\mathrm{mon}}$ . It has been shown that partially ordered modifications with the correlation short-range order are energetically favorable as compared to the modifications without the correlation short-range order.

Received: 10.04.2015
Revised: 22.05.2015

English version:
Journal of Experimental and Theoretical Physics Letters, 2015, Volume 102, Issue 2, Pages 85–90
DOI: https://doi.org/10.1134/S0021364015140064

Bibliographic databases:

Document Type: Article

Language: Russian

Citation: M. G. Kostenko, A. A. Rempel, S. V. Sharf, A. V. Lukoyanov, “Inclusion of the correlation short-range order in Ab initio calculations of the energy of the ground state by example of titanium monoxide TiO

$_{1.0}$ ”, Pis'ma v Zh. Èksper. Teoret. Fiz., 102:2 (2015), 94–100; JETP Letters, 102:2 (2015), 85–90

Citation in format AMSBIB

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https://www.mathnet.ru/eng/jetpl4682

https://www.mathnet.ru/eng/jetpl/v102/i2/p94

This publication is cited in the following 17 articles:

M. G. Kostenko, S. V. Sharf, J. Exp. Theor. Phys., 131:6 (2020), 945–950
M. G. Kostenko, S. V. Sharf, J. Exp. Theor. Phys., 128:4 (2019), 607–615
M. G. Kostenko, A. A. Valeeva, Mendeleev Commun., 29:4 (2019), 405–407
M. G. Kostenko, A. A. Rempel, Mendeleev Commun., 28:1 (2018), 36–38
M. G. Kostenko, A. A. Rempel, Phys. Solid State, 60:3 (2018), 461–465
A. A. Valeeva, M. G. Kostenko, S. Z. Nazarova, E. Yu. Gerasimov, A. A. Rempel, Inorg. Mater., 54:6 (2018), 568–574
M. G. Kostenko, A. V. Lukoyanov, E. I. Shreder, JETP Letters, 107:2 (2018), 126–128
N. M. Chtchelkachev, R. E. Ryltsev, M. G. Kostenko, A. A. Rempel, JETP Letters, 108:7 (2018), 476–480
M. G. Kostenko, A. A. Rempel, Bull. Russ. Acad. Sci. Phys., 82:5 (2018), 595
M. G. Kostenko, A. A. Rempel, JETP Letters, 106:3 (2017), 157–161
M. G. Kostenko, A. A. Rempel, J. Exp. Theor. Phys., 125:2 (2017), 235–245
M. G. Kostenko, S. V. Sharf, A. A. Rempel, Physica Status Solidi C-Current Topics in Solid State Physics, 14, no. 3-4, eds. S. Hildebrandt, T. Von Graberg, H. Hopcke, L. Ma, N. Panarina, J. Perelaer, M. Zastrow, E. Perets, Wiley-V C H Verlag Gmbh, 2017, UNSP 1600113
M. G. Kostenko, S. V. Sharf, A. A. Rempel, Phys. Solid State, 59:6 (2017), 1190–1195
M. G. Kostenko, S. V. Sharf, A. A. Rempel, Mendeleev Commun., 27:3 (2017), 251–253
M. G. Kostenko, A. A. Rempel, Phys. Solid State, 59:4 (2017), 644–651
M. G. Kostenko, A. A. Rempel, J. Solid State Chem., 253 (2017), 139–146
M. G. Kostenko, S. V. Sharf, A. A. Rempel, Bull. Russ. Acad. Sci. Phys., 81:3 (2017), 373

Citing articles in Google Scholar: Russian citations, English citations
Related articles in Google Scholar: Russian articles, English articles

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