This article is cited in 5 papers

Lattice dynamics

Phonon spectrum of lead oxychloride Pb$_{3}$O$_{2}$Cl$_{2}$: Ab initio calculation and experiment

D. O. Zakir'yanov^a, V. A. Chernyshev^a, I. D. Zakiryanova<sup>ab

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

Abstract: IR and Raman spectra of Pb$_{3}$O$_{2}$Cl$_{2}$ in the range of 50–600 cm$^{-1}$ have been detected for the first time. Ab initio calculations of the crystal structure and the phonon spectrum of Pb$_{3}$O$_{2}$Cl$_{2}$ in the framework of LCAO approach have been performed by the Hartree–Fock method and in the framework of the density functional theory with the use of hybrid functionals. The results of calculations have made it possible to interpret the experimental vibration spectra and reveal silent modes, which do not manifest themselves in these spectra but influence the optical properties of the crystal.

Keywords: Phonon Spectrum, Polarization Orbital, Silent Mode, Frustrate Total Internal Reflection, Functional PBE0.

Received: 02.06.2015

 English version: Physics of the Solid State, 2016, 58:2, 325–332

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