This article is cited in 5 papers

Dielectrics

Ab initio calculation of the structure and optical properties of lead oxyhalides Pb$_{3}$O$_{2}X_{2}$ ($X$ = Cl, Br, I)

D. O. Zakir'yanov^a, V. A. Chernyshev^a, I. D. Zakiryanova^ab, T. V. Yaroslavtseva<sup>b

a</sup> Ural Federal University named after the First President of Russia B. N. Yeltsin, Ekaterinburg
^b Institute of High-Temperature Electrochemistry, RAS

Abstract: Using ab initio methods, we obtained information on the crystal structure, calculated the phonon spectra, and determined the optical properties of oxyhalides Pb$_{3}$O$_{2}$Br$_{2}$ and Pb$_{3}$O$_{2}$I$_{2}$. A compound of Pb$_{3}$O$_{2}$Br$_{2}$ 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 Pb$_{3}$O$_{2}X_{2}$ ($X$ = Cl, Br, I) is performed.

Received: 07.06.2016
Revised: 08.09.2016

DOI: 10.21883/FTT.2017.04.44270.236

 English version: Physics of the Solid State, 2017, 59:4, 710–721

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