Physics of the Solid State

, Volume 59, Issue 4, pp 710–721 | Cite as

Ab initio calculation of the structure and optical properties of lead oxyhalides Pb3O2 X 2 (X = Cl, Br, I)

  • D. O. Zakiryanov
  • V. A. Chernyshev
  • I. D. Zakiryanova
  • T. V. Yaroslavtseva


Using ab initio methods, we obtained information on the crystal structure, calculated the phonon spectra, and determined the optical properties of oxyhalides Pb3O2Br2 and Pb3O2I2. A compound of Pb3O2Br2 is synthesized, and its phonon spectra are recorded. The experimentally observed vibrational bands are assigned. A comparative analysis of the crystal lattice parameters, the phonon spectra, and the anisotropy parameters of lead oxyhalides Pb3O2 X 2 (X = Cl, Br, I) is performed.


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Copyright information

© Pleiades Publishing, Ltd. 2017

Authors and Affiliations

  • D. O. Zakiryanov
    • 1
  • V. A. Chernyshev
    • 1
  • I. D. Zakiryanova
    • 1
    • 2
  • T. V. Yaroslavtseva
    • 2
  1. 1.Ural Federal UniversityYekaterinburgRussia
  2. 2.Institute of High-Temperature Electrochemistry, Ural BranchRussian Academy of SciencesYekaterinburgRussia

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