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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. Tameev
  • A. V. Vannikov
  • P. P. Gladyshev
Nanostructured Systems and Materials

Abstract

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.

Keywords

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

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Copyright information

© Pleiades Publishing, Ltd. 2016

Authors and Affiliations

  • T. Yu. Zelenyak
    • 1
  • Kh. T. Kholmurodov
    • 1
    • 2
  • A. R. Tameev
    • 3
  • 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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