High Energy Chemistry

, Volume 50, Issue 5, pp 400–405 | Cite as

Molecular dynamics study of perovskite structures with modified interatomic interaction potentials

  • T. Yu. Zelenyak
  • Kh. T. Kholmurodov
  • A. R. TameevEmail author
  • A. V. Vannikov
  • P. P. Gladyshev
Nanostructured Systems and Materials


The structure of compounds with the perovskite structure ABX3 (A and B are cations, X are anions O2—, F, Cl, Br, and I), which are widely used in engineering due to unique electrical, optical, and photovoltaic properties, has been considered. Hybrid organic—inorganic halide perovskites important for photovoltaics of a new generation are worth mentioning; they contain cations of organic nitrogen bases as monovalent cations. A molecular dynamics (MD) study of the CaTiO3 base structure (Ca2+, Ti4+, and O2—) has been performed in order to develop the methodology of computer simulation and optimization of the shape and parameters of atomic potentials for perovskite systems.


photosensitivity inorganic perovskites hybrid organic—inorganic perovskites structural properties molecular dynamics (MD) MD potential function 


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  1. 1.
    Voronov, V.N., Ionic mobility and properties of perovskite-type compounds ABX3, Preprint of Inst. of Physics, Sib. Branch, Russ. Acad. Sci., Kransnoyarsk, 2006, no. 000F. pdf. Accessed May 25,2015.Google Scholar
  2. 2.
    Gladyshev, P.P., Yushankhai, V.Yu., and Syurakshina, L.A., Organicheskie i gibridnye nanomaterialy: poluchenie i perspektivy primeneniya (Organic and Hybrid Nanomaterials: Preparation and Prospects for Use), Razumov, V.F. and Klyuev, M.V., Eds., Ivanovo: Ivanovsk. Gos. Univ., 2015, p. 426.Google Scholar
  3. 3.
    Jishi, R.A., Ta, O.B., and Sharif, A.A., J. Phys. Chem. C, 2014, vol. 118, no. 49, p. 28344.CrossRefGoogle Scholar
  4. 4.
    Cai, B., Xing, Y., Yang, Z., Zhang, W.-H., and Qiu, J., Energy Environ. Sci., 2013, vol. 6, p.1480.CrossRefGoogle Scholar
  5. 5.
    Haruyama, J., Sodeyama, K., Han, L., and Tateyama, Y., J. Phys. Chem. Lett., 2014, vol. 5, p. 2903.CrossRefGoogle Scholar
  6. 6.
    Mashiyama, H., Kawamura, Y., Kasano, H., Asahi, T., Noda, Y., and Kimura, H., Ferroelectrics, 2007, vol. 348, no. 1, p.182.CrossRefGoogle Scholar
  7. 7.
    Urusov, V.S. and Eremin, N.N., Vestn. Mosk. Univ., Ser. 4: Geol., 2004, no. 5, p. 37.Google Scholar
  8. 8.
    Batsanov, S.S., Elektrootritsatel’nost’ elementov i khimicheskaya svyaz' (Electronegativity and Chemical Bonding), Novosibirsk: Izd. SO AN SSSR, 1962.Google Scholar
  9. 9.
    Souza, J.A. and Rino, J.P., Acta Mater., 2011, no. 59, p.1409.CrossRefGoogle Scholar
  10. 10.
    Vashishta, P. and Rahman, A., Phys. Rev. Lett., 1978, no. 20, p.1337.CrossRefGoogle Scholar
  11. 11.
    Kholmurodov, Kh.T., Ibragimova, S.A., Gladishev, P.P., Vannikov, A.V., Tameev, A.R., and Zelenyak, T.Yu., Open J. Phys. Chem., 2015, vol. 5, no. 4, p.110.CrossRefGoogle Scholar
  12. 12.
    Taibi-Benziada, L. and Mezroua, A., and von der Mühll. R., Ceramics-Silikáty, 2004, vol. 48, no. 4, p.180.Google Scholar
  13. 13.
    Calleja, M., Dove, M.T., and Salje, E.K.H., J. Phys.: Condens. Matter, 2003, vol. 15, no. 14, p. 2301.Google Scholar
  14. 14.
    Smith, W. and Forester, T.R., J. Mol. Graph., vol. 14, no. 3, p. 136.Google Scholar
  15. 15.
    Smith, W., Forester, T.R., and Todorov, I.T., The Dl_Poly_2 User Manual, Daresbury: STFC Daresbury Laboratory, 2008, Version2.19.Google Scholar
  16. 16.
    Molecular Simulation Studies in Material and Biological Sciences, Kholmurodov, Kh., Ed., New York: Nova Science, 2007.Google Scholar
  17. 17.
    Molecular Simulation in Material and Biological Research, Kholmurodov, Kh., Ed., New York: Nova Science, 2009.Google Scholar
  18. 18.
    Molecular Dynamics of Nanobistructures, Kholmurodov, Kh., Ed., New York: Nova Science, 2011.Google Scholar
  19. 19.
    Models in Bioscience and Materials Research: Molecular Dynamics and Related Techniques, Kholmurodov, Kh., Ed., New York: Nova Science, 2013.Google Scholar

Copyright information

© Pleiades Publishing, Ltd. 2016

Authors and Affiliations

  • T. Yu. Zelenyak
    • 1
  • Kh. T. Kholmurodov
    • 1
    • 2
  • A. R. Tameev
    • 3
    Email author
  • A. V. Vannikov
    • 3
  • P. P. Gladyshev
    • 1
  1. 1.Dubna State UniversityDubnaRussia
  2. 2.Laboratory of Neutron PhysicsJoint Institute for Nuclear ResearchDubnaRussia
  3. 3.Frumkin Institute of Physical Chemistry and ElectrochemistryRussian Academy of SciencesMoscowRussia

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